压力下122系铁基超导体的第一性原理研究

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4^AfSouthChinaUniversityofTechnology硕士学位论文压力下122系铁基超导体的第一性原理研究作者姓名__________金元俊学科专业材料物理与化学指导教师陈熹教授所在学院材料科学与工程学院论文提交日期2015年4月 First-Principlesstudyof122iron-basedsuperconductorsunderpressureADissertationSubmittedfortheDegreeofMasterCandidate˖JinYuanjunSupervisor˖Prof.ChenXiSouthChinaUniversityofTechnologyGuangzhou,China 学校代号:10561分类号：059学号：201220114786华南理工大学硕士学位论文压力下122系铁基超导体的第一性原理研究作者姓名：金元俊指导教师姓名、职称：陈熹教授申请学位级别：硕士学科专业名称：材料物理与化学研究方向：计算材料论文提交日期年千月以日论文答辩日期：pc年<月之日学位授予单位：华南理工大学学位授予日期：年月曰答辩委员会成员委员会成贝+主席委员: I ᨬ㽕䍙ᇐᴤ᭭⬅Ѣ݊ᑓ䯨ⱘ䖤⫼ࠡ᱃੠ᮄ༛ⱘ䞣ᄤᬜᑨϔⳈ໛ফ݇⊼ˈҎӀᏠᳯ䗮䖛ϡᮁⱘ᥶㋶ᴹ⧚㾷䍙ᇐᴎࠊDŽ2008ᑈҹᴹথ⦄ⱘ䪕෎䍙ᇐԧˈᰃ㒻䪰෎催⏽䍙ᇐПৢⱘ㄀Ѡ㉏催⏽䍙ᇐԧˈ䖭ϔথ⦄Ўⷨお䍙ᇐᴎ⧚ᦤկњᮄⱘ㾚䞢੠ᗱ䏃DŽ⦄䰊↉ⷨお㸼ᯢˈ䗮䖛ᇍ䍙ᇐ↡ԧ䖯㸠ᦎᴖ៪ࡴय़ᡥࠊ㒧ᵘⳌব੠⺕ᗻⳌবˈህӮߎ⦄䍙ᇐⳌˈᑊϨ䍙ᇐ⬉ᗻӮߎ⦄೼䴴䖥ড䪕⺕ⱘ䖍⬠Ϟˈ⬅ℸৃ㾕㒧ᵘⳌব੠⺕ᗻᇍ催⏽䍙ᇐ⬉ᗻ䍋ࠄ䴲ᐌ䞡㽕ⱘ԰⫼ˈⷨお⏙Ἦ㒧ᵘⳌব੠⺕ᗻব࣪ᇍ㾷އ催⏽䍙ᇐᴎ⧚݋᳝䴲ᐌ䞡㽕ⱘᛣНDŽ៥Ӏⱘⷨお䞡⚍ህᰃय़࡯੠ᦎᴖᇍ122㋏䪕෎䍙ᇐԧⱘ᱊ԧ㒧ᵘˈ⺕ᗻ੠䞥ሲᗻⱘᕅડDŽᕫࠄⱘ㒧䆎བϟ˖˄1˅ড䪕⺕㒧ᵘⱘAFe2As2(A=CaǃSrǃBa)ߚ߿೼2.8GPaǃ8GPa੠13GPa໘থ⫳㒧ᵘⳌবˈ䛑⬅ℷѸⳌ䕀বЎಯᮍⳌˈⳌবৠᯊFeⱘሔඳ⺕ⶽবЎ䳊ˈ䞥ሲᗻ๲ࡴDŽय़࡯ᡥࠊњAFe2As2(A=CaǃSrǃBa)Ё⬉㥋೼৘ܗ㋴П䯈ⱘ䕀⿏ˈ೼Ⳍব⚍໘ˈᡥࠊ๲ᔎDŽᇍѢAFe2As2(A=CaǃSrǃBa)ᴹ䇈ˈFeⱘሔඳ⺕ⶽᇍ᱊Ḑᐌ᭄aˈbব࣪↨䕗ᬣᛳˈ⬉㥋䕀⿏ᇍ᱊Ḑᐌ᭄cⱘব࣪↨䕗ᬣᛳDŽ˄2˅䗮䖛ᇍBaMn2As2੠BaMn2P2ⱘࡴय़ⷨお㸼ᯢˈBaMn2As2੠BaMn2P2೼໻㑺8GPa੠7.5GPa໘䞥ሲ࣪ˈय़࡯㒻㓁๲ࡴˈߚ߿೼59GPa੠41GPa䰘䖥থ⫳㒧ᵘⳌবˈ䛑ᰃ⬅ಯᮍⳌ䕀বЎ¯ภ㓽ಯᮍⳌāˈⳌবৠᯊMnⱘ⺕ⶽᄬ೼さবˈ䞥ሲᗻ๲ࡴᕜᖿDŽ˄3˅ᡒࠄњϡৠᦎᴖ䞣ⱘBaFe2-xMnxAs2ⱘ〇ᅮᦎᴖԡDŽߚ߿䅵ㅫњBaFe2-xMnxAs2ⱘᔶ៤㛑Ϣ㒧ড়㛑ˈ䇈ᯢBaFe2-xMnxAs2ᕜৃ㛑೼⛁࡯ᄺϞᰃ〇ᅮⱘDŽBaFeMnAs2ᰃ݋᳝Ba-FeAs-Ba-MnAs-Baሖ⢊ᥦ߫⡍ᕕⱘ䞥ሲ䌍㉇䴶໘ⱘ⬉ᄤЏ㽕⬅Feⱘ3d⬉ᄤ䋵⤂ˈMnⱘ3d⬉ᄤ޴Т≵᳝䋵⤂DŽFe੠Mnⱘ3d⬉ᄤ޴Т≵᳝ⳌѦ԰⫼DŽ˄4˅↨䕗৘⾡ৃ㛑ⱘ⺕㒧ᵘ㸼ᯢˈCaCr2As2੠SrCr2As2݋᳝Gൟⱘ〇ᅮ⺕㒧ᵘDŽ䅵ㅫњXCr2As2(X=CaǃSrǃBa)ⱘᔍᗻᐌ᭄ˈԧ⿃ᔍᗻ῵䞣੠࠾ߛ῵䞣ˈϨ䛑⒵䎇⊶ᘽ߸᥂ˈ䇈ᯢҪӀ݋᳝࡯ᄺ〇ᅮᗻˈҪӀ䛑݋໛㡃དⱘ䶻ᗻˈ݊໻ᇣৃҹᣝCaCr2As2ˈSrCr2As2ˈBaCr2As2ᥦ߫DŽ䗮䖛य़࡯ⷨおথ⦄ˈXCr2As2(X=CaǃSrǃBa)ߚ߿೼16GPaǃ32GPaǃ24GPa䰘䖥থ⫳㒧ᵘⳌবˈഛ⬅ᐌय़ϟⱘಯᮍⳌ䕀বЎ¯ภ㓽ಯᮍⳌāˈⳌব⚍໘Crሔඳ⺕ⶽഛ᳝ϡৠ⿟ᑺさবDŽ݇䬂ᄫ˖䪕෎䍙ᇐ˗㄀ϔᗻॳ⧚˗㒧ᵘⳌব˗⺕ᗻI ABSTRACTSuperconductorshaveattractedmuchattentionduetoitswidepracticalapplicationandintrinsicquantumproperties.Peoplehopetounderstandthemechanismofhightemperaturesuperconductorsthroughcontinuousexploration.Theiron-basedhighTcsuperconductorsdiscoveredin2008arethesecondkindofhighTcsuperconductorssincecupratesuperconductorsdiscovered,whichgavenewvisionandideartoinvestigatethemechanismofhightemperaturesuperconductivity.Frompresentresearchonecanseethatthesuperconductingphaseappearswhenthemagneticorderissuppressedbyapplicationofphysicalpressureordopinginageneralway.Inthiswork,weinvestigatetheeffectsofphysicalpressureanddopingonthecrystalstructure,magnetism,chargetransferandmetalllicityof122-typeiron-basedsuperconductorbyusingfirst-principlescalculation.Themainexperimentalresultscanbeconcludedasfollows˖(1)AFe2As2(A=Ca,Sr,Ba)withantiferromagneticstructureundergotetragonaltoorthorhombicstructuralphasetransition,accompaniedwithFelocalmagneticmomentdisappearedat2.8GPa,8GPaand13GParespectively,atthesametime,theirmetallicityincreased.PressuresuppresseselectronstransferfromBaandFetoAsandthesuppressionincreasedatphasetransitionpoint.ForAFe2As2(A=Ca,Sr,Ba),Felocalmagneticmomentissensitivetolatticeconstantsaandb,electrontransferissensitivetolatticeconstantsc.(2)PressurestudieshavebeenperformedonBaMn2As2andBaMn2P2,atpressueofsimilarto8GPaand7.5GPainsulator-to-metaltransitionareseemtooccurinBaMn2As2andBaMn2P2respectively.Atpressueofsimilarto59GPaand41GPa,BaMn2As2andBaMn2P2undergotetragonaltocollapsed-tetragonalstructuralphasetransition.ThemetallicityofBaMn2As2andBaMn2P2increaseslowlyaspressureincreasebeforestructuralphasetransition,butincreaserapidlyafterstructuralphasetransition.ItmeansthatthemetallicityisincreasedwhenthemagneticmomentsaresuppressedinBaMn2As2andBaMn2P2inwhichthe3delectronsofMnplayanimportantrole.(3)WethenfindthestablecrystalstructureoftheMn-dopedBaFe2-xMnxAs2andcalculatetheirformationenergiesandcohesiveenergies.TheresultsshowthatBaFe2-xMnxAs2areprobablythermodynamicallystable.ThereisnointerplaybetweenMn-3d andFe-3dinBaFeMnAs2whichcharacterizedbyalayeredBa-FeAs-Ba-MnAs-Basystems.ElectronicdensityofstatesatFermilevelofBaFeMnAs2isdonatedbyFe-3dbutnotMn-3d,inotherwords,themetallicityofFeAs-layerisbetterthanMnAs-layerinBaFeMnAs2.(4)OurresearchshowsthatthestablemagneticstructureoftetragonalCaCr2As2,aswellasSrCr2As2,isG-type.Wealsocalculateandanalyzetheelasticconstants,bulkmodulusandshearmodulusofXCr2As2(X=Ca,Sr,Ba).TheresultsshowsthatXCr2As2(X=Ca,Sr,Ba)areallmechanicallystable.Furthermore,bycalculatingtheratioofbulkmodulustoshearmodulus(thevalueofB/G)wefindthatXCr2As2(X=Ca,Sr,Ba)showsductilenessandductilenessorderisCaCr2As2,SrCr2As2,BaCr2As2.PressurestudiesalsohavebeenperformedonXCr2As2(X=Ca,Sr,Ba),atpressueofsimilarto16GPa,32GPaand24GPatetragonaltocollapsed-tetragonalstructuralphasetransitionareseemedtooccurinXCr2As2(X=Ca,Sr,Ba)andaccompaniedwithCrlocalmagneticmomentsabruptlychange.Keywords:iron-basedsuperconductor;first-principles;structuralphasetransiton;magnetismIII Ⳃᔩᨬ㽕.............................................................................................................................................IABSTRACT..............................................................................................................................II㄀ϔゴ㒾䆎..............................................................................................................................11.1䍙ᇐԧⱘⷨお㚠᱃..................................................................................................11.2䪕෎䍙ᇐԧⱘߚ㉏..................................................................................................21.3122㋏䪕෎䍙ᇐԧXFe2As2(X=CaǃSrǃBa)ⱘⷨお䖯ሩ......................................31.4122㋏ᴤ᭭BaCr2As2੠BaMn2As2ⱘⷨお䖯ሩ...................................................61.5ᴀ䆎᭛ⷨおⱘЏ㽕ݙᆍঞᛣН..............................................................................8㄀Ѡゴᴤ᭭䅵ㅫ⧚䆎Ϣᮍ⊩................................................................................................102.1䞣ᄤ໮ԧ⧚䆎............................................................................................................102.2㒱⛁䖥ԐϢऩ⬉ᄤ䖥Ԑ............................................................................................112.3ᆚᑺ⊯ߑ⧚䆎෎⸔....................................................................................................122.3.1Hohenberg-kohnᅮ⧚.......................................................................................122.3.2Kohn-Shamᮍ⿟............................................................................................132.3.3Ѹᤶ݇㘨⊯ߑ..................................................................................................132.3.4DFT+U..............................................................................................................142.3.5∖㾷Kohn-Shamᮍ⿟...................................................................................152.3.6Ꮧ⋯䌿ᅮ⧚......................................................................................................162.3.7࡯ᄺᗻ㛑䅵ㅫ..................................................................................................172.4㄀ϔᗻॳ⧚䕃ӊVASPҟ㒡....................................................................................182.5ᴀゴᇣ㒧....................................................................................................................19㄀ϝゴय़࡯ᇍAFe2As2(A=CaǃSrǃBa)᱊ԧ㒧ᵘঞ⬉ᄤ㒧ᵘⱘᕅડ.............................203.1䅵ㅫখ᭄ⱘ䗝ᢽ........................................................................................................203.2य़࡯ᇍCaFe2As2㒧ᵘⱘᕅડ...................................................................................213.2.1य़࡯ᇍCaFe2As2᱊ԧ㒧ᵘᕅડ......................................................................213.2.2य़࡯ᇍCaFe2As2⬉ᄤ㒧ᵘⱘᕅડ.................................................................223.3य़࡯ᇍSrFe2As2㒧ᵘⱘᕅડ....................................................................................253.3.1य़࡯ᇍSrFe2As2᱊ԧ㒧ᵘᕅડ.......................................................................253.3.2य़࡯ᇍSrFe2As2⬉ᄤ㒧ᵘⱘᕅડ..................................................................263.4य़࡯ᇍBaFe2As2㒧ᵘⱘᕅડ...................................................................................29 3.4.1य़࡯ᇍBaFe2As2᱊ԧ㒧ᵘᕅડ......................................................................293.4.2य़࡯ᇍBaFe2As2⬉ᄤ㒧ᵘⱘᕅડ.................................................................293.5ᴀゴᇣ㒧....................................................................................................................32㄀ಯゴय़࡯ᇍBaMn2X2(X=AsǃP)㒧ᵘⱘᕅડ.................................................................344.1䅵ㅫখ᭄ⱘ䗝ᢽ........................................................................................................344.2य़࡯ᇍBaMn2As2㒧ᵘⱘᕅડ.................................................................................354.2.1य़࡯ᇍBaMn2As2᱊ԧ㒧ᵘⱘᕅડ...............................................................354.2.2य़࡯ᇍBaMn2As2⬉ᄤ㒧ᵘⱘᕅડ...............................................................374.3य़࡯ᇍBaMn2P2㒧ᵘⱘᕅડ...................................................................................394.3.1य़࡯ᇍBaMn2P2᱊ԧ㒧ᵘⱘᕅડ.................................................................394.3.2य़࡯ᇍBaMn2P2⬉ᄤ㒧ᵘⱘᕅડ.................................................................41㄀ѨゴBaFe2-xMnxAs2〇ᅮᗻ੠⬉ᄤ㒧ᵘⱘⷨお...............................................................455.1䅵ㅫখ᭄ⱘ䗝ᢽ........................................................................................................455.2BaFe2-xMnxAs2〇ᅮ㒧ᵘⱘ⹂ᅮ................................................................................455.3BaFeMnAs2⬉ᄤ㒧ᵘ⡍ᕕ........................................................................................505.4ᴀゴᇣ㒧....................................................................................................................51㄀݁ゴXCr2As2(X=CaǃSrǃBa)࡯ᄺᗻ㛑ⱘⷨお...............................................................526.1䅵ㅫখ᭄ⱘ䗝ᢽ........................................................................................................526.2CaCr2As2੠SrCr2As2⺕㒧ᵘ〇ᅮᗻⱘⷨお.........................................................526.3XCr2As2(X=CaǃSrǃBa)࡯ᄺᗻⱘⷨお................................................................546.4य़࡯ᇍXCr2As2(X=CaǃSrǃBa)᱊ԧ㒧ᵘⱘᕅડ...............................................566.4.1य़࡯ᇍCaCr2As2᱊ԧ㒧ᵘⱘᕅડ.................................................................566.4.2य़࡯ᇍSrCr2As2᱊ԧ㒧ᵘⱘᕅડ..................................................................586.4.3य़࡯ᇍBaCr2As2᱊ԧ㒧ᵘⱘᕅડ.................................................................596.5ᴀゴᇣ㒧....................................................................................................................61㒧䆎..........................................................................................................................................62খ㗗᭛⤂..................................................................................................................................63ᬏ䇏⸩຿ᄺԡᳳ䯈পᕫⱘⷨお៤ᵰ......................................................................................69㟈䇶..........................................................................................................................................70V ㄀ϔゴ㒾䆎㄀ϔゴ㒾䆎ᴤ᭭ᰃҎ㉏ϔߛ⫳ѻ੠⫳⌏⌏ࡼⱘ⠽䋼෎⸔ˈग़ᴹᰃ⫳ѻ࡯ⱘᷛᖫˈҎ㉏⼒Ӯ䖯ℹⱘ䞠⿟⹥DŽᇍᴤ᭭䅸䆚੠߽⫼ⱘ㛑࡯ˈއᅮњҎ㉏ⱘ⫳⌏䋼䞣ˈҎ㉏Ңᴹ≵᳝Ёᮁ䖛䗑∖᳈དⱘᴤ᭭ˈ䅽ᴤ᭭݋᳝᳈ࡴӬ䍞ⱘᗻ㛑៪ᮄⱘࡳ㛑ˈᴹ⒵䎇Ҏ㉏⼒ӮথሩЁሖߎϡかⱘᮄ䳔㽕੠䗑∖DŽ݋᳝䳊⬉䰏੠ᅠܼᡫ⺕ᗻⱘᴤ᭭িخ䍙ᇐᴤ᭭DŽ೼ᶤϔ⏽ᑺҹϟˈ䍙ᇐԧⱘ⬉䰏ҢℷᐌᗕবЎ䍙ᇐᗕˈ䖭ϔ䕀ব⏽ᑺিخ䍙ᇐЈ⬠⏽ᑺDŽ䍙ᇐᴤ᭭೼䕧⬉ǃټ㛑ǃ䍙ᇐ໽㒓ǃ䅵ㅫᴎǃ⺕ ⍂ㄝ乚ඳⱘ䇅Ҏⱘᑨ⫼ࠡ᱃ˈՓ⾥ᄺᆊӀϡᮁ䗑∖ᮄⱘ䍙ᇐᴤ᭭੠᳈催ⱘ䍙ᇐ䕀ব⏽ᑺ˗঺ϔᮍ䴶ˈЎᧁᓔ䖭ϔ༛⡍⦄䈵ⱘ⠽⧚ᴎࠊˈ⧚䆎⾥ᄺᆊϔⳈ೼ᇏᡒড়䗖ⱘ⧚䆎ᴹ㾷䞞䖭ϔ༛⡍ⱘ⠽⧚⦄䈵DŽ1.1䍙ᇐԧⱘⷨお㚠᱃1911ᑈˈ㥋݄⾥ᄺᆊHeikeKamerlinghOnnes⫼⎆⇺ᇚ∲䰡⏽ࠄ4.15Kᯊˈথ⦄∲[1]ⱘ⬉䰏さ✊বЎ䳊DŽ䖭ϔথ⦄ᓔਃњҎ㉏᥶㋶䍙ᇐϪ⬠ⱘ໻䮼DŽ䍙ᇐᴤ᭭ⱘ䍙ᇐ⬉ᗻᰃϔ⾡݌ൟⱘᅣ㾖䞣ᄤᬜᑨˈ݊䇅Ҏⱘ䖤⫼ࠡ᱃੠ᮄ༛໡ᴖⱘ⠽⧚ᴎࠊՓ䖭ϔ㉏ᴤ᭭䭓ᳳফࠄⷨお㗙ⱘᑓ⊯ⱘ݇⊼DŽབԩҢ⧚䆎Ϟᴹ㾷䞞䍙ᇐ⬉ᗻϔⳈᰃೄᡄ⾥ᄺᆊӀⱘ䲒乬DŽ1957ᑈ⬅BardeenǃCooperǃSchriefferᦤߎⱘԢ⏽䍙ᇐᖂ㾖⧚䆎៤ࡳⱘ㾷䞞њ䞥ሲϢড়䞥ⱘ䍙ᇐᴎࠊˈ䆹⧚䆎䅸Ўˈ䌍㉇䴶䰘䖥ⱘ⬉ᄤᇍ䗮䖛ϢໄᄤⱘⳌѦ㗺ড়ˈ೼⬉ᄤϢ⬉ᄤП䯈ѻ⫳਌ᓩ࡯ˈՓᕫ⬉ᄤϸϸ៤ᇍˈ䖭⾡〇ᅮⱘ⬉ᄤᇍজিᑧԃᇍˈᔶ៤ᑧԃᇍⱘϸϾ⬉ᄤˈࡼ䞣໻ᇣⳌㄝᮍ৥Ⳍডˈ㛑䞣ԢѢϸϾℷᐌⱘ⬉ᄤ㛑䞣П੠ˈ៤ᇍⱘ䍙ᇐ⬉ᄤ㛑໳೼᱊Ḑݙ᮴ᤳ㗫⿏ࡼˈᔶ៤䍙ᇐ⬉⌕ˈ䖭ϔ⧚䆎㹿⿄԰BCSԢ⏽䍙ᇐ⧚䆎ˈ[2]䆹⧚䆎乘㿔ⱘ䍙ᇐ⏽ᑺϡӮ䍙䖛40KDŽ1986ᑈBednorz੠Mnllerথ⦄BaǃLaǃCuǃ[3]Oⱘ䱊⫋䞥ሲ⇻࣪⠽LaBaCuO4ˈ݊䍙ᇐЈ⬠⏽ᑺ㑺Ў35KDŽ䖭ϔথ⦄ᡞ䍙ᇐᴤ᭭ⱘⷨお㣗ೈ⬅ऩ䋼䞥ሲܗ㋴ǃড়䞥ᢧሩࠄњ⇻࣪⠽䱊⫋ˈৠᯊ▔䍋њ⾥ᄺᆊⷨお催⏽䍙ᇐⱘᵕ໻ⷨお݈䍷DŽ1987ᑈˈᴅ㒣℺੠䍉ᖴ䋸ⱘᇣ㒘޴Тৠϔᯊ䯈⣀ゟথ⦄њ݋᳝90K[4]䍙ᇐ䕀ব⏽ᑺⱘYBaCuO䍙ᇐԧˈ䍙ᇐ䕀ব⏽ᑺ佪⃵さ⸈њ⎆∂䕀ব⏽ᑺ77KDŽBCS⧚䆎≵㛑㾷䞞䍙ᇐ䕀ব⏽ᑺ䍙䖛40Kⱘ䍙ᇐ⦄DŽ㒣䖛䖥ϝकᑈⱘ᥶㋶ˈ⾥ᄺᆊᇮ᳾㛑ᡒࠄᮄⱘ⧚䆎乘⌟催⏽䍙ᇐ䕀ব⏽ᑺ੠㾷䞞݊Ёⱘ⠽⧚ᴎࠊDŽ2008ᑈ᮹ᴀHideoHosonoᬭᥜⱘಶ䯳থ⦄ሖ⢊ⱘ䪕෎ᴤ᭭LaO(1-x)FxFeAs೼26K[5]ᯊᄬ೼䍙ᇐ⬉ᗻDŽ䖭ϔথ⦄ݡ⃵ᥔ䍋њ催⏽䍙ᇐⷨおⱘ⛁╂DŽ㋻᥹ⴔˈHideoHosono1 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛[6]ᬭᥜⱘⷨおᇣ㒘ˈ䗮䖛ᇍLaO1-xFxFeAsࡴय़ৢˈ䍙ᇐ䕀ব⏽ᑺᦤछࠄ43KDŽ2008ᑈ3᳜ˈЁ೑⾥ᡔ໻ᄺ䰜ҭ䕝ᬭᥜⷨおᇣ㒘㒘⫼Sm⾏ᄤপҷLaˈࠊᕫSmFeAsO0.85F0.15ˈ݊䍙ᇐ䕀ব⏽ᑺ䖒43Kˈさ⸈呺ܟ㉇݄ᵕ䰤˄BCS⧚䆎乘㿔ˈ䍙ᇐ⏽ᑺϡӮ䍙䖛40K˅ˈ[7]䆕ᯢњ䪕෎䍙ᇐᴤ᭭ᰃ㒻䪰෎䍙ᇐᴤ᭭Пৢⱘ㄀Ѡ㉏催⏽䍙ᇐᴤ᭭DŽᮄԧ㋏ⱘ䪕෎䍙ᇐᴤ᭭ˈᑊϨ㸼⦄ߎᕜ໮ϡৠѢ䪰෎䍙ᇐԧ㋏ⱘ⠽⧚ᗻ䋼ˈ↨བ䍙ᇐϢ⺕ᗻⱘゲѝ݅ᄬǃ໮㛑ᏺ੠໮ᏺ䱭ˈՓᕫ⾥ᄺᆊⷨお催⏽䍙ᇐᴤ᭭ϡݡሔ䰤Ѣ䪰෎㉏䱊⫋⇻࣪⠽ˈ䗮䖛ᇍ↨䪰෎ᴤ᭭੠䪕෎ᴤ᭭Ёⱘ䍙ᇐ⦄䈵ˈ㛑໳䖯䍙ᇐᴤ᭭ⱘ⧚䆎ⷨおDŽ2008ᑈҹᴹথ⦄ⱘ䪕෎䍙ᇐᴤ᭭ᯊ䯈੠䕀ব⏽ᑺབ೒1-1᠔⼎DŽ[8]೒1-1䪕෎䍙ᇐথ⦄ᯊ䯈ঞ䍙ᇐЈ⬠⏽ᑺ1.2䪕෎䍙ᇐԧⱘߚ㉏Ⳃࠡথ⦄ⱘ䪕෎䍙ᇐᣝ㒧ᵘ੠࣪ᄺᓣЏ㽕ߚЎಯ໻㉏ˈҪӀߚ߿ᰃ11(15K)ǃ[9-13]111(25K)ǃ122(38K)ǃ1111(56K)ಯϾЏ㽕ԧ㋏੠݊Ҫ䱊⫋࣪ড়⠽ˈᣀোݙЎ᳔催䍙ᇐ䕀ব⏽ᑺDŽ䪕෎䍙ᇐԧⱘ㒧ᵘ݅ᗻህᰃ݋᳝ড⇻࣪䪙㒧ᵘⱘFeXሖ(X=AsǃSeǃPǃTeㄝ)ˈFeXሖϔ㠀ᰃ⬅໮ϾFeX4ಯ䴶ԧˈ೼ৠϔᑇ䴶ݙᥦ߫ᵘ៤DŽϔ㠀䅸Ўˈ122㋏䍙ᇐԧˈLiǃCaǃSrǃBaሖЎᑧ⬉ᄤሖˈFe-AsሖЎ䍙ᇐሖDŽ݊Ёᑧ⬉ሖᦤկ䕑⌕ᄤˈ[15][5]⬉㥋⬅ᑧ⬉ሖBaሖ䕀⿏ࠄ䍙ᇐሖFeAsሖDŽ䖭Ͼ⡍⚍Ϣ䪰෎䍙ᇐᴤ᭭ⳌԐDŽࠄⳂࠡ2 ㄀ϔゴ㒾䆎ЎℶˈᏆথ⦄ⱘ䪕෎䍙ᇐԧ䛑ᰃ⬅FeAs䍙ᇐሖ੠ᑧ⬉ሖѸ᳓ේ൯ᵘ៤ˈབ೒1-2᠔⼎ˈḍ෎ᑧ⬉ሖⱘϡৠˈ᠔ᵘ៤ⱘ䍙ᇐԧ㋏Џ㽕ࣙᣀҹϟಯ໻㉏˖[12](1)11㋏ˈডPbO㒧ᵘˈࣙᣀFeSeǃFeTeǃFeSe/S੠FeSe/Te[11,16,17](2)111㋏ˈডPbFCl㒧ᵘˈࣙᣀLiFeAsǃNaFeAs੠LiFeP(3)122㋏ˈThCr2Si2㒧ᵘˈࣙᣀBaFe2As2ǃSrFe2As2ǃCaFe2As2ǃKFe2As2ǃEuFe2As2ǃ[10,18-28]RbFe2As2੠CsFe2As2(4)1111㋏ˈZrCuSiAs㒧ᵘˈࣙᣀLaOFeAsǃCeOFeAsǃPrOFeAsǃNdOFeAsǃ[5,23-25]CdOFeAsǃDyOFeAs੠TbOFeAs[14]೒1-2䪕෎䍙ᇐԧⱘ޴⾡Џ㽕㒧ᵘ⼎ᛣ೒ˈ䰈ᕅ䚼ߚᰃಯ⾡ԧ㋏᳝݅ⱘFeAsሖ1.3122㋏䪕෎䍙ᇐԧXFe2As2(X=CaǃSrǃBa)ⱘⷨお䖯ሩ2008ᑈ7᳜ˈⷨおҎਬ佪⃵থ⦄݋᳝ThCr2Si2㒧ᵘⱘBaFe2As2೼140Kᯊˈᄬ೼㒧ᵘⳌবϢ⺕Ⳍবⱘ㗺ড়ˈ⬅催⏽ⱘ䴲⺕ಯᮍⳌ䕀বЎԢ⏽ⱘড䪕⺕ℷѸⳌˈৠᯊ㞾ᮟᆚᑺ⊶থ⫳ডᐌDŽ⏽ᑺЎ297KᯊˈBaFe2As2Ў䴲⺕ಯᮍⳌˈぎ䯈㕸ЎI4/mmmˈ᱊Ḑᐌ᭄a=b=3.9625Åˈc=13.0168Åˈབ೒1-3(a)᠔⼎DŽ⏽ᑺЎ20KᯊˈЎԢ⏽ℷѸⳌˈぎ[26]䯈㕸ЎFmmmˈ᱊Ḑᐌ᭄a=5.6146Åˈb=5.5742Åˈc=12.9453ÅDŽ2008ᑈ12᳜ˈⷨお㗙䗮䖛Ёᄤ㸡ᇘ⹂ᅮњԢ⏽ϟBaFe2As2Ўঠ㒓ডᑇ㸠ⱘড䪕⺕㒧ᵘˈ⺕ⶽᮍ৥ᑇ㸠Ѣa䕈ˈ⺕ⶽ⊓a䕈੠c䕈ਜড䪕⺕ᥦ߫ˈ⊓b䕈ਜ䪕⺕ᥦ߫ˈ⺕㒧ᵘ੠᱊ԧ㒧ᵘབ೒[26]1-3(b)᠔⼎DŽ3 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛೒1-3(a)ЎBaFe2As2催⏽ಯᮍⳌ᱊ԧ㒧ᵘˈぎ䯈㕸I4/mmmˈ(b)ЎBaFe2As2Ԣ⏽ℷѸⳌ᱊ԧ㒧ᵘ੠⺕㒧ᵘˈぎ䯈㕸P/mmm2009ᑈ5᳜ˈⷨお㗙䗮䖛㄀ϔᗻॳ⧚䅵ㅫBaFe2As2ⱘ⬉ᄤ㒧ᵘথ⦄ˈ䌍㉇䴶䰘䖥Џ㽕⬅Feⱘ3d⬉ᄤऴ᥂ˈᑊϨFe-3d⬉ᄤϢAs-4p⬉ᄤᴖ࣪೼ϔ䍋ˈབ೒1-4᠔⼎ˈFe-3d⬉ᄤϢAs-4p⬉ᄤ¯݅ᤃāˈBa⬉ᄤ߭ԡѢ䌍㉇䴶ҹϟ䕗⏅㛑㑻DŽ䗮䖛ᅮНϡৠⱘᏂߚ⬉㥋ᆚᑺˈ߽⫼⬉㥋ߚᵤথ⦄ˈ⬉ᄤ⬅Baሖ䕀⿏ࠄFeAsሖˈ೼FeAsሖݙˈ⬉[28]ᄤ⬅Fe䕀⿏ࠄAsDŽ೒1-4BaFe2As2ⱘᘏᗕᆚᑺTDOS˄TotalDensityofStates˅ˈ咥㡆㒓䚼ߚˈᔽ㡆㒓䚼ߚ㸼⼎৘⾡ॳᄤ[28]੠䔼䘧ⱘߚ⊶ᗕᆚᑺPDOS˄PartialDensityofStates˅DŽ೼ᅲ偠ᮍ䴶ˈࡴय़ᰃⷨお䍙ᇐԧⱘ䞡㽕᠟↉ˈϔᮍ䴶ˈ䆌໮᱂䗮ᴤ᭭೼ᐌय़ϟᰃϡ䍙ᇐⱘˈय़࡯ϟˈ᱂䗮ᴤ᭭ߎ⦄䍙ᇐ⬉ᗻ੠݊Ҫᮄ༛ⱘ⠽⧚⡍ᗻˈ঺ϔᮍ䴶ˈ䗮䖛ࡴय़ৃҹᦤ催䍙ᇐ䕀ব⏽ᑺˈ䗮䖛ࡴय़ৃЎⷨお㗙ᦤկ᳈ࡴᑓ⊯ⱘⷨおԧ㋏ˈ᳝߽Ѣ䖯䍙4 ㄀ϔゴ㒾䆎ᇐⷨおⱘথሩDŽⷨお㗙䗮䖛ᇍBaFe2As2ࡴय़ˈথ⦄1GPaय़࡯ϟˈBaFe2As2ⱘ䍙ᇐ⏽ᑺ䖒ࠄ37Kˈ䱣ⴔय़࡯๲ࡴˈ䍙ᇐ⏽ᑺ䰡ԢDŽ㗠ᐌ⏽ϟˈ೼䴭य़࡯Ў22GPaᯊˈ䖬㾖ᆳࠄ[29]BaFe2As2⬅ಯᮍⳌবЎ¯ภ㓽āಯᮍⳌˈेय़࡯22GPaϟߎ⦄c䕈さ✊㓽ᇣ⦄䈵DŽ2012ᑈˈ⧚䆎䅵ㅫᮍ䴶থ⦄ˈBaFe2As2೼䴭य़࡯Ў11.7GPaᯊˈेԧ⿃㓽ᇣЎᐌय़ϟⱘ85%ˈBaFe2As2⬅⺕ᗻⱘℷѸⳌˈ䕀বЎ䴲⺕ⱘಯᮍⳌˈFeⱘሔඳ⺕ⶽবЎ0ˈ䴭य़࡯[30,31]๲ࡴ28.6GPaᯊˈ⬅䴲⺕ⱘಯᮍⳌ䕀বЎ¯ภ㓽āಯᮍⳌDŽCaFe2As2੠SrFe2As2ⱘ᱊ԧ㒧ᵘϢ⺕㒧ᵘ੠BaFe2As2䴲ᐌⳌԐˈབ೒1-5᠔⼎ˈᑊϨϢBaFe2As2ⱘ⺕ⳌবϢ㒧ᵘⳌব㗺ড়ⱘⳌব⡍ᕕг䴲ᐌⳌԐˈ䛑ᰃ⬅催⏽䴲⺕ಯᮍⳌ䕀বЎԢ⏽ড䪕⺕ℷѸⳌˈⳌব⏽ᑺ⬹᳝ϡৠDŽЁᄤ㸡ᇘথ⦄ˈ300K⏽ᑺϟˈಯᮍⳌⱘCaFe2As2㒧ᵘ᱊Ḑᐌ᭄a=3.879Åˈc=11.740Åˈᔧ⏽ᑺЎ10KᯊˈℷѸ⺕ᗻⳌⱘ[34]CaFe2As2᱊Ḑᐌ᭄a=5.506Åˈb=5.4502Åˈc=11.664Åˈ⺕㒧ᵘབ೒1-5᠔⼎DŽ⺕[17]㒧ᵘϢ᱊ԧ㒧ᵘⳌব⏽ᑺTN=170KDŽ催⏽ಯᮍ䴲⺕ⳌSrFe2As2ⱘ᱊Ḑᐌ᭄a=3.925Åˈc=12.332ÅˈԢ⏽ℷѸⳌⱘ᱊Ḑᐌ᭄a=5.5819Åˈb=5.5197Åˈc=12.332Åˈ᱊ԧ㒧ᵘ੠[34-37]⺕㒧ᵘⳌব⏽ᑺTN=220KDŽ೒1-5˄BaǃSrǃCa˅Fe2As2ⱘ᱊ԧ㒧ᵘϢ⺕㒧ᵘ⼎ᛣ೒DŽ⏽ᑺ೼50KᯊˈᔧCaFe2As2ⱘԧ⿃ޣᇥ5%ˈेⳌᔧѢ໪य़࡯೼0.25GPa-0.35GPa[38,39]П䯈ˈ݊᱊ԧ㒧ᵘ⬅ℷѸড䪕⺕ⱘℷѸⳌবЎ¯ภ㓽ā᮴⺕ⱘಯᮍⳌDŽ䴭य़࡯೼[40]0.5GPaᎺেᯊˈCaFe2As2ߎ⦄䍙ᇐ⬉ᗻˈ᳔݊催䍙ᇐ䕀ব⏽ᑺ໻㑺೼12KDŽ⧚䆎䅵ㅫ㒧ᵰᰒ⼎ˈᔧ䴭य़࡯Ў3.05GPaᯊˈℷѸⳌⱘCaFe2As2ภ㓽៤ಯᮍⳌˈৠᯊFeⱘሔ[31]ඳ⺕ⶽ⍜༅DŽ2008ᑈ12᳜ˈⷨお㗙佪ܜ᡹䘧њˈᇍSrFe2As2ࡴ䴭य़࡯2.8GPaᯊˈ[40]䍙ᇐ⏽ᑺ䖒ࠄ27KDŽ2011ᑈˈⷨおҎਬ೼1.3GPaय़࡯ϟˈ㾖ᆳࠄSrFe2As2䍙ᇐ䕀ব⏽ᑺࠄ䖒32KˈᑊϨ೼ϔᅮ㣗ೈݙˈ䍙ᇐ䕀ব⏽ᑺӮ䱣ⴔय़࡯ⱘ๲ࡴ੠䖙䗳ޣᇣDŽᅸ⏽5 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛ϟᇍSrFe2As2ࡴय़থ⦄ˈ໪य़೼0-5GPa㣗ೈݙᯊˈa䕈੠c䕈䛑೼ޣᇣˈ໪य़೼5-11GPa[42]㣗ೈݙᯊˈa䕈䗤⏤๲ࡴˈc䕈䗤⏤ޣᇣˈSrFe2As2⬅ℷѸⳌ⏤বЎ¯ภ㓽āℷѸⳌDŽ[30]೒1-6AFe2As2(A=CaˈSrˈBaˈEu)Ё᱊㚲ԧ⿃ϢFeⱘሔඳ⺕ⶽП䯈ⱘ݇㋏བ೒1-6᠔⼎Ўಯ⾡122㋏䪕෎䍙ᴤ᭭AFe2As2(A=CaˈSrˈBaˈEu)ˈᅗӀⱘ᱊㚲ԧ⿃ϢFeⱘሔඳ⺕ⶽ䛑ᄬ೼ᕜᔎⱘձ䌪݇㋏ˈ೒ЁFeⱘሔඳ⺕ⶽさবЎ0ᯊˈ᱊Ḑᐌ᭄c/a[43]䛑Ӯさ✊বᇣˈಯ⾡ᴤ᭭䛑থ⫳⬅ℷѸⳌ䕀বЎ¯ภ㓽āಯᮍⳌDŽࠄⳂࠡЎℶˈᇍѢAFe2As2(A=CaˈSrˈBa)ⱘ᠔᳝ⷨお䛑㸼ᯢˈᇍѢ䖭ϝ⾡ᴤ᭭ˈ⬅ℷѸⳌࠄಯᮍⳌⱘ㒧ᵘⳌবᘏᰃԈ䱣ⴔ⺕㒧ᵘⳌবˈ㗠䕀বⱘḍᴀॳ಴ैϡሑⳌৠDŽ㄀ϔᗻॳ⧚ߚᄤࡼ࡯ᄺⷨお㸼ᯢˈCaFe2As2ߎ⦄¯ภ㓽āಯᮍⳌ㗠BaFe2As2೼ℷѸ䕀[41]ЎಯᮍⳌᯊै≵᳝¯ภ㓽āˈॳ಴ᰃ䌍㉇䴶ጠ༫Џᇐњ㒧ᵘⳌবˈ㗠ϡᰃ㞾ᮟ⍼㨑䗴៤DŽ1.4122㋏ᴤ᭭BaCr2As2੠BaMn2As2ⱘⷨお䖯ሩⳌ䕗Ѣ122㋏䪕෎䍙ᇐ↡ԧAFe2As2(A=CaˈSrˈBa)ˈ݋᳝㉏Ԑ᱊ԧ㒧ᵘⱘ䫀෎BaCr2As2੠䬄෎BaMn2As2ⱘⷨおⳌᇍᕜᇥDŽBaCr2As2ϢBaMn2As2ৠḋ݋᳝ThCr2Si2ൟ᱊ԧ㒧ᵘˈぎ䯈㕸ഛЎI4/mmmDŽ䗮䖛Ёᄤ㸡ᇘথ⦄ˈBaMn2As2݋᳝G-ൟড䪕⺕㒧2+ᵘˈेϢ᳔䖥䚏ⱘ⺕ⶽਜডᑇ㸠ᥦ߫ˈBaMn2As2⺕ⶽᑇ㸠Ѣc䕈ˈབ೒1-7᠔⼎DŽMnਜ催㞾ᮟᗕS=5/2ˈMnⱘሔඳ⺕ⶽ催䖒μ=3.88(4)μBˈ༜ᇨ⏽ᑺTN=625Kˈ೼10-650K[44]П䯈ˈ≵᳝㒧ᵘⳌবথ⫳DŽ㄀ϔᗻॳ⧚䅵ㅫ㸼ᯢˈBaMn2As2ЁMnⱘ3d⬉ᄤϢAsⱘ4p⬉ᄤᄬ೼ᕜᔎⱘᴖ࣪⡍ᕕˈϢAFe2As2(A=CaˈSrˈBa)ϡৠˈBaMn2As2ᰃ݋᳝じ[45]ᏺ䱭ⱘञᇐԧDŽ೼4.2-300K⏽ᑺ㣗ೈݙˈᇍBaMn2As2ࡴय़ࠄ3.2GPaᯊˈ݊݋᳝䋳ⱘ⬉䰏⏽ᑺ㋏᭄ˈᔧय़࡯ࡴ㟇4.5GPaᯊˈ⏽ᑺ೼36Kҹϟˈߎ⦄ℷⱘ⬉䰏⏽ᑺ㋏᭄ˈ[46]BaMn2As2೼䆹㣗ೈݙߎ⦄䞥ሲ࣪DŽ6 ㄀ϔゴ㒾䆎[44]೒1-7BaMn2As2ⱘ᱊ԧ㒧ᵘϢ⺕㒧ᵘ⼎ᛣ೒⦄䰊↉ⷨお㸼ᯢˈBaMn2As2ⱘ⣀⡍ᗻ䋼ᰃ㘨㋏AFe2As2(A=CaˈSrˈBa)Ϣ䪰෎ᴤ᭭[47]La2CuO4ⱘḹṕDŽ಴ℸˈབᵰ㛑ᇚFeᦎܹBaMn2As2ব៤䞥ሲᗕˈᇚӮ᳝䆌໮᳝䍷ⱘ䍙ᇐ⡍ᗻDŽԚᰃⳂࠡMn㛑ᦎܹBaFe2-xMnxAs2ⱘ䞣ᰃ᳝䰤ⱘˈ᳔໻ؐx=0.37Ꮊেˈ䍙䖛䆹ؐˈḋકህӮߎ⦄ᴖⳌˈᔧx=1ᯊˈḋકЏ㽕ᰃҹBaFe2As2੠BaMn2As2ЎЏⱘ೒1-8(a)ϡৠᦎᴖ䞣ⱘBaFe2-xMnxAs2˄x=0ˈ0.1ˈ0.2ˈ0.29ˈ0.37˅ⱘ⬉䰏⥛Ϣ⏽ᑺⱘ݇㋏ˈ(b)[49]ϡৠᦎᴖ䞣ⱘBaFe2-xMnxAs2˄x=0ˈ0.1ˈ0.2ˈ0.29ˈ0.37˅ⱘ⺕࣪⥛Ϣ⏽ᑺⱘ݇㋏DŽ33⏋ড়Ⳍˈ䖭ৃ㛑ϢBaMn2As2ⱘԧ⿃234.12Å↨BaFe2As2ⱘԧ⿃204.38Å໻᳝݇ˈᑊϨMnⱘ3d⬉ᄤᰃ催㞾ᮟᗕˈFeⱘ⬉ᄤᰃԢ㞾ᮟᗕгӮᕅડᦎᴖ䞣ˈMnⱘሔඳ⺕ⶽ催䖒3.9μB/Mnˈ㗠Feⱘሔඳ⺕ⶽা᳝0.8μB/Feˈ䖭ѯᗻ䋼ⱘᏂᓖ䛑Ӯᕅડᦎᴖ䞣DŽᔧ✊䖭гৃ㛑䎳ḋકড়៤Ꮉ㡎ˈ᱊㉦⫳䭓⡍ᗻ៪ᰃⳌ೒ᑇ㸵᳝݇ˈ⦄೼ড়៤ḋકⱘЏ㽕ᮍ⊩[48,49]ᰃࡽ⒊ࠖ⊩DŽ7 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛བ೒1-8(a)Mnⱘᦎܹ䰡ԢњBaFe2As2ⱘᇐ⬉ᗻˈᡥࠊњBaFe2As2ⱘ㞾ᮟᆚᑺ⊶SDW˄SpinDensityWave˅䕀ব⏽ᑺDŽx>0.2ᯊˈSDW෎ᴀ⍜༅㗠ব៤乎⺕ⳌDŽ䇈ᯢᦎܹⱘMnϢ䖥䚏ⱘFe≵᳝থ⫳ⳌѦ԰⫼ˈҙҙϢᴖ䋼ⱘᔶᓣᄬ೼ˈҢ㗠ᬷᇘ⬉ᄤˈՓ[49]BaFe2-xMnxAs2ⱘ⬉䰏๲ࡴˈᑊϨ⸈ണњ㞾ᮟᆚᑺ⊶DŽBaCr2As2᱊ԧ㒧ᵘϢ⺕㒧ᵘϢBaMn2As2㉏Ԑˈ䛑ሲѢGൟড䪕⺕㒧ᵘDŽBaCr2As2ЁCrⱘ3d⬉ᄤϢAsⱘ4p⬉ᄤᄬ೼ᕜᔎⱘᴖ࣪ˈᑊ㸼⦄ߎ䞥ሲᗻⱘ⡍ᕕDŽ䖭ѯ⬉ᄤ㒧[50]ᵘ⡍ᕕϢBaFe2As2㉏ԐˈԚᰃCr-3dϢAs-4pᴖ࣪ᰒ⼎᳈݋᳝݅Ӌ䬂ⱘ⡍ᕕDŽৃ㛑ᰃ಴ЎCrᦎܹBaFe2As2≵᳝ߎ⦄䍙ᇐˈ݇ѢBaCr2As2ⷨおⱘⷨおᕜᇥˈ㗠ৠḋ㒧ᵘⱘCaCr2As2੠BaCr2As2߭޴Т≵᳝ⷨお䖛DŽ1.5ᴀ䆎᭛ⷨおⱘЏ㽕ݙᆍঞᛣНࠡ䴶޴Ͼᇣ㡖䯤䗄њ݋᳝ThCr2Si2ൟ㒧ᵘⱘ122㋏䪕෎䍙ᇐᴤ᭭ⱘⷨお⦄⢊ˈϔ㠀䅸Ўˈ೼䪕෎䍙ᇐ䞠䴶ᄬ೼⺕ᗻⳌ੠䍙ᇐᗕⱘゲѝˈ೎ԧ䖯ܹ䍙ᇐᗕПࠡˈ⺕ᗻ䛑Ӯ䙁ࠄ⸈ണˈ಴ℸˈⷨおय़࡯ϟ᱊ԧ㒧ᵘⳌবˈ⺕ᗻব࣪⡍ᕕᇍⷨお122㋏䪕෎䍙ᇐᴤ᳝᭭䞡㽕ᛣНDŽᴀ䆎᭛Џ㽕ⷨおњय़࡯ϟ122㋏䪕෎ᴤ᭭ⱘ᱊ԧ㒧ᵘˈ⬉ᄤ㒧ᵘˈ࡯ᄺ⡍ᕕˈ䞥ሲᗻˈ⺕ᗻব࣪੠⬉㥋䕀⿏⡍ᕕDŽᏠᳯ䗮៥Ӏⱘⷨおˈࡴ⏅ᇍ122㋏䪕෎䍙ᇐᴤ᭭㒧ᵘⳌবˈ⺕ᗻব࣪੠䞥ሲᗻব࣪П䯈㘨㋏ⱘ⧚㾷DŽ˄1˅䗮䖛ᇍXFe2As2(X=CaǃSrǃBa)ϝ⾡೎ԧߚ߿ࡴ䴭य़࡯ˈ⹂ᅮय़࡯ϟⱘ〇ᅮ᱊ԧ㒧ᵘ੠⬉ᄤ㒧ᵘˈḍ᥂य़࡯Ϣ᱊ԧ㒧ᵘП䯈ⱘᇍᑨ݇㋏ˈߚ߿ᡒࠄ᱊Ḑᐌ᭄ˈFeⱘሔඳ⺕ⶽϢय़࡯᭄䞣݇㋏DŽ䗮䖛bader⬉㥋ߚᵤˈ䅵ㅫय़࡯ᇍ⬉ᄤ೼ϡৠܗ㋴П䯈䕀⿏ⱘᕅડˈ߽⫼PDOSߚᵤϡৠय़࡯ϟ䌍㉇㛑㑻໘ⱘ⬉ᄤᗕᆚᑺⱘব࣪ˈঞFeⱘ3d⬉ᄤ೼य़࡯԰⫼ϟⱘব࣪⡍ᕕˈҢ㗠ߚᵤϝ⾡ᴤ᭭೼㒧ᵘⳌবПৢˈሔඳ⺕ⶽ⍜༅੠䞥ሲᗻ๲ᔎП䯈ⱘ㘨㋏DŽ˄2˅BaMn2As2੠BaMn2P2䛑݋᳝ThCr2Si2ൟ᱊ԧ㒧ᵘ⡍ᕕˈ䛑݋᳝Gൟড䪕⺕㒧ᵘˈϢXFe2As2(X=CaǃSrǃBa)ϡৠⱘᰃˈBaMn2As2੠BaMn2P2䛑ᰃञᇐԧˈ⺕ⶽᑇ㸠Ѣc䕈DŽᅲ偠ϞˈBaMn2As2೼य़࡯԰⫼ϟᏆ㒣ৃ䞥ሲ࣪ˈ⧚䆎乘㿔BaMn2As2䖬ৃҹ䍙ᇐˈᅲ偠ϞᇍBaMn2As2ⱘय़࡯↨䕗Ԣˈ಴ℸ៥ӀᇚᇍBaMn2As2䖯㸠᳈催य़࡯ⱘⷨおDŽ঺໪݋᳝㉏Ԑ㒧ᵘⱘञᇐԧBaMn2P2ⷨお䖬↨䕗ᇥˈ಴ℸˈ៥ӀᇍBaMn2As2੠BaMn2P2ߚ߿ࡴय़ˈⷨお݊䞥ሲ࣪ঞ㒧ᵘⳌবⱘৃ㛑ᗻҹঞ⺕ᗻব࣪⡍ᕕˈ䗮䖛⢊ᗕᮍ⿟ߚᵤҪӀⱘ㒧ᵘⳌব⡍ᕕˈ߽⫼PDOSߚᵤ䞥ሲᗻϢ⺕ᗻব࣪П䯈ⱘ݇㋏DŽ8 ㄀ϔゴ㒾䆎˄3˅䖭ϔ䚼ߚ៥Ӏ䗮䖛ᦎᴖᴹⷨお䪕෎䍙ᇐᴤ᭭ˈBaMn2As2ⱘ⡍⅞ᗻ㛑㹿䅸Ўᰃ䫒᥹䪕෎䍙ᇐ੠䪰෎䍙ᇐⱘ㒑ᏺˈҎӀᏠᳯ೼BaFe2As2ЁᦎᴖMnˈҢ㗠ᴹ㾖ᆳ݊ᰃ৺݋᳝乘㿔Ёⱘᮄ༛⠽⧚⡍ᗻDŽⳂࠡᅲ偠Ϟᕜ䲒ড়៤催ᦎᴖᑺⱘ㒃ⳌBaFe2-xMnxAs2ˈ䖭㒭ⷨおᏺᴹೄ䲒DŽ೼῵ᢳ䖛⿟Ёˈ៥ӀᇍBaFe2As2ᦎᴖϡৠ䞣ⱘMnˈᵘ䗴ᦎᴖ䞣ϡৠⱘBaMn2-xFexAs2ড়䞥ˈ䗮䖛䅵ㅫৃ㛑ᄬ೼ⱘᦎᴖԡᚙމˈ⹂ᅮ᳔݊〇ᅮⱘᦎᴖ㒧ᵘˈ✊ৢ䗮䖛ᔶ៤㛑੠㒧ড়㛑ⱘ䅵ㅫˈ߸ᮁ݊⛁࡯ᄺ〇ᅮᗻDŽ៥Ӏ䞡⚍ߚᵤᦎᴖ50%ᕫࠄⱘBaFeMnAs2ⱘ⬉ᄤ㒧ᵘ⡍ᕕˈ߽⫼PDOSߚᵤˈ㾖ᆳBaFeMnAs2ЁFe੠Mnⱘ3d⬉ᄤ⡍ᕕˈҹঞ݊䞥ሲᗻ㸠ЎDŽ˄4˅ⳌᇍѢXFe2As2(X=CaǃSrǃBa)ᴹ䇈ˈৠḋ݋᳝⺕ᗻॳᄤˈৠḋ݋᳝ThCr2Si2ൟ㒧ᵘⱘ䞥ሲᗻBaCr2As2ⷨおⱘᑊϡ໮ˈ㗠CaCr2As2੠SrCr2As2߭޴Т≵᳝ⷨお䖛DŽ᳔ৢϔ䚼ߚ៥ӀЏ㽕ⷨおXFe2As2(X=CaǃSrǃBa)ⱘ࡯ᄺᗻ㛑੠य़࡯ϟⱘⳌব⡍ᕕDŽ佪ܜ䗮䖛↨䕗CaCr2As2੠SrCr2As2ϡৠ⺕㒧ᵘⱘᘏ㛑ˈ⹂ᅮҪӀⱘ〇ᅮ⺕㒧ᵘDŽ៥Ӏ䅵ㅫϝ⾡ᴤ᭭ⱘᔍᗻᐌ᭄ˈԧ⿃ᔍᗻ῵䞣੠࠾ߛ῵䞣ˈߚᵤҪӀⱘ࡯ᄺ〇ᅮᗻ੠䶻ᗻDŽ៥Ӏߚ߿ᇍXCr2As2(X=CaǃSrǃBa)ࡴय़ˈⷨおᅗӀ೼य़࡯ϟ᱊ԧ㒧ᵘব࣪ⱘ㾘ᕟˈ䗮䖛᱊Ḑᐌ᭄ব࣪㾘ᕟˈҹঞᢳড়⢊ᗕᮍ⿟߸ᮁᅗӀᰃ৺থ⫳㒧ᵘⳌবDŽᏠᳯ䗮䖛៥Ӏⱘⷨおߚᵤˈࡴ⏅ᇍXCr2As2(X=CaǃSrǃBa)࡯ᄺᗻ㛑੠य़࡯ϟⳌব⡍ᕕⱘ⧚㾷DŽ9 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛㄀Ѡゴᴤ᭭䅵ㅫ⧚䆎Ϣᮍ⊩䱣ⴔ䅵ㅫᮍ⊩ⱘϡᮁথሩ੠䅵ㅫ䗳ᑺⱘ໻ᐙᦤ催ˈҎӀᏆ㒣ᅠܼ㛑Ң䞣ᄤ࡯ᄺ੠৘ॳᄤⱘ⬉ᄤ㒧ᵘߎথˈϡձ䴴ᅲ偠᭄᥂ህ㛑⣀ゟ䅵ㅫ৘ԧ㋏ⱘ෎ᴀᗻ䋼ˈ䖭Փᕫ䅵ㅫᴤ᭭ᄺ៤Ўϔ⾡⣀ゟѢ⧚䆎੠ᅲ偠ⱘ㄀ϝ⾡ⷨお᠟↉DŽ঺ϔᮍ䴶ˈ䗮䖛䅵ㅫ᭄᥂Ϣᅲ偠᭄᥂ⱘ䲚៤ˈՓᴤ᭭䅵ㅫ੠Ꮉ㡎䆒䅵णৠᎹ԰ˈᅲ⦄ॳᄤࠄ఼ӊⱘ䲚៤䆒䅵ˈ㛑໳ᵕ໻ⱘ㓽ⷁᴤ᭭ⷨথ਼ᳳˈᓔথᮄᴤ᭭ˈ䰡Ԣॳᴤ᭭੠㛑⑤⍜㗫DŽ㄀ϔᗻॳ⧚ᆚᑺ⊯ߑᏆ㒣থ⦄໮⾡ᮄᴤ᭭ˈ೼䅵ㅫᴤ᭭ᮍ䴶ऴ᳝ᕜ໻Ӭ࢓DŽ೒2-1ᴤ᭭䲚៤䅵ㅫϢᎹ㡎䆒䅵2.1䞣ᄤ໮ԧ⧚䆎䞣ᄤ࡯ᄺᰃᦣ䗄ᖂ㾖㉦ᄤⱘ෎ᴀ⧚䆎ˈϔ㠀ᴹ䇈ˈা㽕㛑㾷ᓔԧ㋏ⱘ㭯ᅮ䇨ᮍ⿟ˈᕫࠄ⬉ᄤⱘ⊶ߑ᭄੠ᴀᕕؐˈ⹂ᅮ⬉ᄤ㒧ᵘˈህ㛑⧚㾷ᴤ᭭ⱘ⠽⧚ᗻ䋼DŽᴤ᭭ԧ㋏䛑ᰃ⬅໻䞣ⱘॳᄤḌϢ⬉ᄤᵘ៤ⱘ໮㉦ᄤԧ㋏ˈ໮㉦ᄤԧ㋏ⱘ㭯ᅮ䇨ᮍ⿟ৃ⫼˄2-1˅ᓣ㸼⼎˖ï∏iRyy(,)r=H(,)Rr˄2-1˅ït∏y݊Ёᰃ㉦ᄤԧ㋏ⱘ⊶ߑ᭄ˈHᰃજᆚ乓䞣ˈৃ⫼˄2-2˅ᓣ㸼⼎˖10 ㄀Ѡゴᴤ᭭䅵ㅫ⧚䆎Ϣᮍ⊩∏Nn22222111222121ZeZIH=-ƒƒƒ∞∞RrR--224IiperR-Ii==11,MIme0iIiI22˄2-2˅11Zee1ZZeZZeIIJ++ƒƒ+88pe00ijòòrr--8peIJRRijIJ(2-2)ᓣЁM㸼⼎೼ⶶ䞣R໘ⱘॳᄤḌ䋼䞣ˈᓣЁm㸼⼎೼ⶶ䞣ri໘ⱘ⬉ᄤ䋼䞣ˈ㄀ϔIIi乍੠㄀ѠⳌߚ߿㸼⼎ᰃNϾॳᄤḌⱘࡼ㛑੠nϾ⬉ᄤⱘࡼ㛑ˈ㄀ϝ乍ᰃॳᄤḌϢ⬉ᄤⱘᑧҥ԰⫼ˈ㄀ಯ乍੠㄀Ѩ乍ߚ߿㸼⼎⬉ᄤϢ⬉ᄤǃॳᄤḌϢॳᄤḌП䯈ⱘᑧҥ԰⫼DŽॳ߭Ϟˈা㽕∖㾷ߎ˄2-2˅ᓣⱘ⊶ߑ᭄ˈህ㛑ᕫߎ᠔᳝ⱘ⠽⧚䞣ˈ⹂ᅮ೎ԧⱘ෎ᴀᗻ䋼DŽ✊㗠⬅Ѣ㉦ᄤП䯈ⳌѦ԰⫼ᕜ໡ᴖˈ㽕ϹḐ∖໮⬉ᄤԧ㋏ⱘ㭯ᅮ䇨ᮍ⿟ᰃϡৃ㛑ⱘDŽ಴ℸҎӀᛇ䗮䖛ড়⧚ⱘ䖥Ԑˈㅔ࣪∖㾷䖛⿟DŽ2.2㒱⛁䖥ԐϢऩ⬉ᄤ䖥Ԑ⬅ѢॳᄤḌ䋼䞣䖰໻Ѣ⬉ᄤ䋼䞣ˈ䋼ᄤⱘ䋼䞣㑺ᰃ⬉ᄤ䋼䞣ⱘ1838סˈ⬉ᄤⱘ䖤ࡼ䗳ᑺ䖰䖰໻ѢॳᄤḌⱘ䖤ࡼ䗳ᑺˈ໻㑺催ߎॳᄤḌ䖤ࡼ䗳⥛3Ͼ᭄䞣㑻ҹϞˈ಴ℸৃҹ䖥Ԑⱘ䅸ЎॳᄤḌ㹿ޏ㒧೼ҪӀⱘᑇ㸵ԡ㕂ˈࡼ㛑Ў䳊ˈ䖭ህᰃ⊶ᘽ-༹ᴀ⍋咬䖥Ԑˈজি㒱⛁䖥Ԑˈ䖭ḋⱘ䆱ˈ೼જᆚ乓䞣Ёህৃҹϡ⫼㗗㰥ॳᄤⱘࡼ㛑乍DŽ೼ॳᄤḌ῵ൟЁˈৃᡞ⬉ᄤߚ៤㢃⬉ᄤ੠Ӌ⬉ᄤˈ⬅Ѣ䖥Ḍ⬉ᄤ㹿㋻㋻ⱘᴳ㓮೼ॳᄤḌ਼ೈˈ៤䬂ࠡৢব࣪ϡ໻ˈᇍ೎ԧᗻ䋼ⱘ䋵⤂ৃҹᗑ⬹ϡ䅵ˈৃҹᡞ䖭䚼ߚ⬉ᄤ੠ॳᄤḌⳟ៤ϔԧˈ䖭䚼ߚ⬉ᄤህিخ㢃⬉ᄤˈ㗠໪ሖӋ⬉ᄤ⬉ᄤ↨䕗⌏⋐ˈއᅮњ೎ԧⱘ⬉ᄺ੠ܝᄺᗻ䋼ˈ಴ℸৃҹᡞ೎ԧॳᄤⳟ៤ᰃ⬅ॳᄤḌ-㢃⬉ᄤᵘ៤ⱘ⾏ᄤϢӋ⬉ᄤ㒘ড়㗠៤ˈ䖭ህিӋ⬉ᄤ䖥ԐDŽ䖭ḋা㗗㰥Ӌ⬉ᄤˈޣᇥⳌѦ԰⫼ⱘ⬉ᄤ᭄Ⳃˈ䖯ϔℹㅔ࣪㭯ᅮ䇨ᮍ⿟DŽ㒱⛁䖥ԐϢӋ⬉ᄤ䖥Ԑㅔ࣪њ㭯ᅮ䇨ᮍ⿟ˈԚᰃ䖬ᰃሲѢ໮ԧⳌѦ԰⫼ˈ∖㾷䍋ᴹձ✊↨䕗ೄ䲒DŽHartee-Rock䖥Ԑ䅸Ў˖ৃҹᡞ໮⬉ᄤԧ㋏䞠䴶ⱘⳌѦ԰⫼ˈⳟ៤ᰃऩ⬉ᄤ೼೎ᅮⱘ⾏ᄤ࢓എϢ݊Ҫ⬉ᄤⱘᑇഛ࢓എϟⱘ᮴݇㘨䖤ࡼˈॳᄤḌ੠⬉ᄤⱘ԰⫼ৃҹ⫼໪എ࢓ߑ᭄Vᴹ㸼⼎DŽNϾ⬉ᄤԧ㋏ⱘᘏⱘ⊶ߑ᭄ˈৃҹⳟ៤ᰃNϾऩ⬉ᄤ⊶ߑ(r)᭄ⱘЬ⿃ˈᇍѢ᮴ⳌѦ԰⫼⬉ᄤˈϡ㗗㰥⊵߽ϡⳌᆍॳ⧚ˈԧ㋏⊶ߑ᭄ৃҹݭ៤ऩ⬉ᄤ⊶ߑ᭄Ь⿃˖11 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛ny(r,,r)1∂∂∂ni=¥y(r)i˄2-3˅i=1Hartreeᮍ⿟ৃݭЎ˖»º22212Ze…»-∞+dryy(r)I+V((r)r(r)=Ey(r)ƒ³jjjiiiiiii˄2-4˅…»24mipe0ijòrrij-¬¼Ϟᓣ㄀ϔ乍Ўऩ⬉ᄤࡼ㛑ˈ㄀ѠⳌৃҹⳟ԰ᰃԧ㋏݊Ҫ⬉ᄤⱘᑧҥ԰⫼ⱘᑇഛ࢓എˈ㄀ϝ乍Ў㉦ᄤ԰⫼࢓DŽᇍѢॳᄤ᭄䕗ᇥⱘԧ㋏ᴹ䇈ˈHartree-Fock䖥Ԑᰃϔ⾡↨䕗ᮍⱘ䖥Ԑˈ೼䅵ㅫ࣪ᄺ乚ඳ᳝ᑓ⊯ᑨ⫼DŽ2.3ᆚᑺ⊯ߑ⧚䆎෎⸔Hartree-Fockᮍ⿟䖛⏵䖥Ԑ⬉ᄤП䯈ⱘⳌѦ԰⫼ˈা㗗㰥њ⬉ᄤⱘѸᤶ㛑ˈᅠܼᗑ⬹⬉ᄤⱘ݇㘨ᬜᑨˈ䗮䖛2-4ᓣ䅵ㅫᕫࠄⱘ䞥ሲ䌍㉇㛑੠ञᇐԧ㛑ᏺϢᅲ偠ᄬ೼䕗໻أᏂDŽ঺໪ˈᇍѢॳᄤ᭄䕗໻ⱘԧ㋏ᴹ䇈ˈ䆹ᮍ⊩䅵ㅫ䞣Ӯ䴲ᐌ໻ˈϔϾN⬉ᄤԧ㋏ˈ㟇3Nᇥ᳝3NϾ⬉ᄤതᷛ㗺ড়೼ϔ䍋ˈ䅵ㅫ䞣䱣⬉ᄤ᭄ਜᣛ᭄2๲ࡴˈ಴ℸা㛑䅵ㅫϔѯᇣԧ㋏ⱘॳᄤǃߚᄤ੠ಶ㇛ˈ䖭ህՓ䅵ㅫ໻㾘῵ॳᄤԧ㋏বᕫೄ䲒DŽ䖭ѯ䯂乬䗮䖛ᆚᑺ⊯ߑৃҹᕫࠄᕜདⱘ㾷އDŽ2.3.1Hohenberg-kohnᅮ⧚[51]Hohenberg੠KohnᦤߎⱘϸϾᅮ⧚༴ᅮњᆚᑺ⊯ߑⱘ෎⷇ˈKohn੠ShamⱘᎹ԰Փᕫᆚᑺ⊯ߑ⧚䆎៤Ўᅲ䰙ৃ㸠ⱘᮍ⊩DŽV(r)ᅮ⧚1˖ᇍѢϔϾ݅ৠⱘ໪䚼࢓ˈⳌѦ԰⫼ⱘܼৠ䌍㉇ᄤ㋏㒳ⱘ᠔᳝෎ᗕᗻ䋼∏r(r)䛑⬅˄䴲䯈ᑊ˅෎ᗕⱘ⬉ᄤᆚᑺߚᏗଃϔއᅮDŽ㋏㒳෎ᗕ࡯ᄺㅫヺAⱘᳳᳯؐᰃ෎ᗕ⬉ᄤᆚᑺⱘଃϔ⊯ߑ˖∏∏yyAA=[]r˄2-5˅ᅮ⧚2˖㛑䞣⊯ߑE[]r೼㉦ᄤ᭄ϡবⱘⱘᴵӊϟˈᇍᆚᑺ⊯ߑⱘবߚህ㛑ᕫࠄ෎ᗕ㛑䞣˖12 ㄀Ѡゴᴤ᭭䅵ㅫ⧚䆎Ϣᮍ⊩∏∏HHT[]ryyy==++VVyyyex˄2-6˅㛑䞣⊯ߑE[]rᅠܼ⬅⬉ᄤ⬉ᄤᆚᑺއᅮˈ݊ЁTˈVߚ߿㸼⼎⬉ᄤⱘࡼ㛑੠⬉ᄤϢ⬉ᄤП䯈ⱘⳌѦ԰⫼ˈV㸼⼎໪എᇍ⬉ᄤⱘ԰⫼࢓DŽ✊㗠໮ԧ⊶ߑ᭄ҡ✊ᕜ໡ᴖˈᑊϨ㛑ex䞣⊯ߑⱘᔶᓣ䖬ᰃ᳾ⶹDŽ2.3.2Kohn-Shamᮍ⿟Kohn੠Sham䅸Ў˖᳝ⳌѦ԰⫼ⱘ⬉ᄤ㋏㒳ⱘࡼ㛑ৃҹ⫼᮴ⳌѦ԰⫼ⱘ⬉ᄤ㋏㒳ⱘExc[]rࡼ㛑ᴹҷ᳓ˈ㗠ᇚ⬉ᄤⱘⳌѦ԰⫼ˈܼ䚼⫼ϔϾ᳾ⶹⱘѸᤶ݇㘨ⳌѦ԰⫼⊯ߑᴹҷ᳓ˈ䗮䖛বᤶህৃҹᇐߎKohn-Shamऩ⬉ᄤᮍ⿟˖»º2º-∞∞++VrV())F=F()re()r…»effjjj˄2-7˅¬¼2mVr()V()V()V())(=++r)(r)(r)effexHxc''nnr(())drdE[[]r]=+V()rd)dr++xcex³'˄2-8˅rr-dr(()r)Vr())˄2-7˅ᓣЁᎺ䖍㄀ϔ乍Ўऩ⬉ᄤࡼ㛑ˈ㄀Ѡ乍effЎ᳝ᬜ࢓DŽ˄2-8˅ᓣে䖍㄀ϔ乍ᰃ[52]᱊Ḑ਼ᳳ࢓ˈ㄀Ѡ乍ᰃHartree࢓㛑⊯ߑˈ㄀ϝ乍ᰃѸᤶ݇㘨⊯ߑDŽKohn-Shamᮍ⿟ⱘᦤߎˈՓᆚᑺ⊯ߑ⧚䆎៤Ўᅲ䰙ৃ㸠ⱘ䅵ㅫᮍ⊩DŽϢHartee-Rockᮍ⿟Ⳍ↨ˈKohn-Shamᮍ⿟᳈ЎϹḐˈϡҙࣙ৿њ⬉ᄤⱘѸᤶ԰⫼ˈ䖬㗗㰥њ⬉ᄤ݇㘨ⳌѦ԰⫼ˈ㛑ᕫࠄ⒵ᛣⱘ䅵ㅫ㒧ᵰˈৠᯊ䅵ㅫ䞣᳈ᇣˈՓᕫᆚᑺ⊯ߑ⧚䆎ᑨ⫼᳈ࡴᑓ⊯DŽ2.3.3Ѹᤶ݇㘨⊯ߑE[]rKohn-Shamᮍ⿟ᡞ᠔᳝ⱘ᳾ⶹ䞣䛑⫼Ѹᤶ݇㘨⊯ߑxcᴹҷ᳓ˈ಴ℸᡒࠄড়䗖ⱘE[]rxcᠡ㛑ᵘ䗴㛑䞣⊯ߑˈ∖㾷ⱘ㒧ᵰᠡ᳈㊒⹂DŽሔඳᆚᑺ䖥ԐLDA˄LocalDensityApproximation˅੠ᑓНẃᑺ䖥ԐGGA˄GeneralizedGradientApproximation˅ᰃⳂࠡᑨ⫼᳔ᑓⱘϸϾᮍ⊩DŽ13 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛ሔඳᆚᑺ䖥ԐLDAⱘѸᤶ݇㘨⊯ߑ[49]ৃݭ៤˖LDAVrxc[]rrer=³()(())d)(()xcr)dr˄2-9˅r()r)ሔඳᆚᑺ䖥Ԑ䅸Ўˈぎ䯈ᶤԧ⿃ܗݙⱘ⬉ᄤᰃഛࣔ⬉ᄤ⇨ˈᰃഛࣔ⬉ᄤ⇨ᆚᑺˈ䗮䖛r()r)㗠ᕫࠄ䴲ഛࣔ⬉ᄤ⇨ⱘѸᤶ݇㘨⊯ߑⱘ݋ԧᔶᓣˈ݊Ёexc㸼⼎ぎ䯈Ёܼৠ⬉ᄤ⇨㋏㒳Ѹᤶ݇㘨㛑DŽLDAা㗗㰥њぎ䯈⚍ⱘᆚᑺˈ㗠Ϣ䆹⚍䰘䖥ⱘᆚᑺ᮴݇ˈ䗖⫼Ѣ⬉ᄤᆚᑺব࣪䕗ᇣⱘԧ㋏ˈ↨བ⬠䴶ǃ㸼䴶੠䍙᱊ḐㄝˈLDA䛑㛑໳㒭ߎᕜདⱘ㒧ᵰDŽeᑓНẃᑺ䖥ԐGGA䅸Ўˈ㋏㒳Ѹᤶ݇㘨㛑xcϡҙϢぎ䯈ԧ⿃ܗݙⱘᆚᑺ᳝݇ˈϢe䆹⚍䰘䖥ⱘᆚᑺг᳝݇㋏ˈ⬉ᄤᆚᑺẃᑺᇍѸᤶ݇㘨㛑xcг᳝䋵⤂಴ℸˈѸᤶ݇㘨㛑ݭЎ[52]˖GGAVrxc[]rrerr=∞³()((),())d)(()xcr())drr˄2-10˅ᅲ䰙ⱘ⬉ᄤԧ㋏ᰃ᳝ẃᑺব࣪ⱘˈϔ㠀ᴹ䇈ˈϢሔඳᆚᑺ䖥ԐⳌ↨ˈᑓНẃᑺ䖥Ԑ᳈᥹䖥ⳳᅲⱘ⬉ᄤԧ㋏ˈᑓНẃᑺ䖥Ԑᕫࠄⱘ㒧ᵰ᳈Ўޚ⹂DŽLDA੠GGA䛑ԢԄњ3d⬉ᄤⱘⳌѦ԰⫼ˈϸ⾡ᮍ⊩䛑ϡ㛑ᕫࠄޚ⹂ⱘᏺ䱭ˈVASP䕃ӊЁᐌ⫼ⱘѸᤶ݇㘨ߑ᭄ᰃ[52,53]PW91੠PBEDŽ2.3.4DFT+UᇍѢ3d䖛ㄝᮣ䞥ሲ⇻࣪⠽ㄝˈ⬉ᄤ݇㘨ᗻ䕗ᔎˈሔඳᆚᑺ䖥Ԑ੠ᑓНẃᑺ䖥Ԑ䛑ᰃᑇഛഎ䖥ԐˈDFT䅵ㅫᰃ෎Ѣऩ⬉ᄤ䅵ㅫ㗠ᴹⱘˈ໘⧚d⬉ᄤᯊˈѸᤶ݇㘨⊯ߑህϡ㛑ᅠܼ㗗㰥㞾ᮟ৥ϞϢ৥ϟ⬉ᄤП䯈ⱘ԰⫼DŽབᵰϔϾ⬉ᄤ䎗䖕䳔ܟ᳡ⱘ䴭⬉԰⫼↨ᏺ䱭䖬㽕໻ˈ䙷МेՓ㛑ᏺᰃ䚼ߚऴ᥂ˈԧ㋏г㸼⦄ߎ㒱㓬ᗻDŽЎњᓩܹ⬉ᄤП䯈ⱘᑧҥᥦ᭹԰⫼ˈৃҹࡴܹᑧҥᥦ᭹࢓UᴹℷDŽLDA+Uⱘ㛑䞣⊯ߑৃҹ㸼⼎Ў˖DFTU+DFT11EU[n]=-E[n]UN˄N-1˅+ƒnnij˄2-11˅22ijònnn+-11݊ЁU=E(d)+E(d)-2E(d)˗Nn=ƒiˈে䖍㄀ϔ乍ᰃℷᐌ䅵iㅫⱘDFTˈৢ䴶ϸ乍ᰃℷ乍DŽDFT+Uℷৢ㛑ᕫࠄ᳈ࡴ᳈ࡴޚ⹂ⱘᏺ䱭DŽ14 ㄀Ѡゴᴤ᭭䅵ㅫ⧚䆎Ϣᮍ⊩2.3.5∖㾷Kohn-Shamᮍ⿟Kohn-Shamᮍ⿟ᴀ䑿ᰃϔϾ㞾⌑ᮍ⿟ˈજᆚᑺ䞣HЁ৿䳔㽕∖㾷ⱘ᳾ⶹ⊶ߑ᭄DŽ೼ᅲ䰙䖤⫼Ёˈϔ㠀⫼㞾⌑എᮍ⊩ᴹ㾷䆹ᮍ⿟DŽ೒2-2ᰃ∖㾷䆹ᮍ⿟ⱘ⌕⿟೒DŽ೒2-2∖㾷Kohn-Shamᮍ⿟ⱘ⌕⿟೒n(r)ϔᓔྟܜӏᛣ㒭ᅮ⬉㥋ᆚᑺˈ✊ৢᵘ䗴ߎ߱ྟ⬉㥋ᆚᑺinˈ䗮䖛߱ྟ⬉㥋ᆚᑺ∖ߎѸᤶ݇㘨⊯ߑVxcˈ᳝ᬜ࢓VeffˈҢ㗠⹂ᅮજᆚ乓䞣Hˈݡᡞજᆚ乓䞣ᏺܹKohn-Shamyyn(r)ᮍ⿟ˈ∖ߎ⊶ߑ᭄iПৢˈ䗮䖛⊶ߑ᭄i∖ߎ⬉㥋ᆚᑺoutˈ✊ৢϢ߱ྟ⬉㥋ᆚᑺn(r)En(r)n(r)in↨䕗ˈ⒵䎇㽕∖߭䅵ㅫᘏ㛑totˈϡ⒵䎇߭⏋ড়in੠outᵘ៤ᮄⱘ⬉㥋ᆚᑺ䞡ᮄ䅵ㅫ⊶ߑ᭄ˈᘏ㛑⒵䎇᥻ࠊ㊒ᑺ߭䕧ߎ㒧ᵰˈ✊ৢ䅵ㅫԧ㋏ⱘ⠽⧚䞣ˈ↨བ㛑䞣ǃ࡯ᄺᐌ᭄ǃᗕᆚᑺㄝDŽyϔ㠀∖㾷Kohn-Shamᮍ⿟ⱘᮍ⊩᳝ⶽ䰉ᇍ㾦࣪੠䗁ҷ⊩ˈ∖㾷ᯊ㽕ᡞ⊶ߑ᭄i೼ϔ㒘ᅠ໛ⱘ෎ⶶЁሩᓔ˖15 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛Ny=ƒCiij(r)˄2-12˅i=1Cj݊Ёiᰃ෎ⶶⱘ㋏᭄ˈiЎ෎ߑ᭄ˈ✊ৢᏺܹKohn-Shamᮍ⿟ᕫ˖∏NNHCƒƒiijej(r)=C(r)˄2-13˅ii==11*j(r)✊ৢϸ䖍ЬҹjˈݡᇍᭈϾrぎ䯈∖⿃ߚ˖NN∏N***ƒƒCHrCii³³jjej(r)i(r)d=iji()()d(r)(r)d()j()dr˄2-14˅ii==11Ҹ˖∏*³jjji(r)Hr(r)d=Hij˄2-15˅*³jjji(r)(r)dr=ddij˄2-16˅߭˖NNƒƒCHiij=edCiijii==11N˄2-17˅ƒCHii»º¬¼ji-=edj0i=1㽕Փ˄2.17˅ᓣ᳝䴲䳊㾷ˈ߭㸠߫ᓣⱘ㋏᭄ⶽ䰉ᖙ乏Ў䳊ˈे˖Hij-edij=0˄2-18˅䖭ḋⱘ䆱ህᡞ㾷Kohn-Shamᮍ⿟䕀࣪៤ⶽ䰉ᇍ㾦࣪䯂乬ˈ䖭ḋህৃҹ㓪⿟߽⫼䅵ㅫᴎᴹ∖㾷DŽ2.3.6Ꮧ⋯䌿ᅮ⧚Ꮧ⋯䌿ᅮ⧚䅸ЎˈᇍѢ৿਼᳝ᳳ࢓ⱘ㭯ᅮ䇨ᮍ⿟ˈ݊㾷ᖙ᳝བϟⱘ⡍⅞ᔶᓣj˄˅˄˅r=urkrexp(ikrkr)˄2-19˅݊Ёur()()݋᳝᱊Ḑⱘ਼ᳳ˖ur()u(()u())()=+u(rT))DŽेᇍѢ਼ᳳ࢓എЁⱘ⊶ߑ᭄㗠㿔ˈ݊ᴀkkkk16 ㄀Ѡゴᴤ᭭䅵ㅫ⧚䆎Ϣᮍ⊩[55]ߑ᭄ⱘᔶᓣৃҹݭ៤ᑇ䴶⊶ЬҹϔϾ᱊Ḑ਼ᳳᗻⱘߑ᭄DŽᕜᯢᰒKohn-Shamᮍ⿟݋਼᳝ᳳᑇ⿏ᗻˈ䙷Мḍ᥂Ꮧ⋯䌿ᅮ⧚ˈህৃҹᵘ䗴⊶ߑ᭄ⱘᔶᓣˈা䳔㽕㗗㰥ϔϾॳ㚲Ёⱘ⬉ᄤᚙމˈ䗮䖛ᑇ⿏ᇍ⿄ᗻˈህৃҹᕫࠄᭈϾぎ䯈ⱘ⬉ᄤ⊶ߑ᭄ˈབᵰᰃ೼צᯧぎ䯈ⱘ䆱ˈা䳔㽕㗗㰥ϔϾᏗ䞠⏞ऎⱘ⬉ᄤˈᏗ⋯䌿ᅮ⧚໻໻ޣᇥ∖㾷Kohn-Shamᮍ⿟᭄ⳂˈՓᮍ⿟ⱘ∖㾷᳈ᆍᯧᅲ⦄DŽ2.3.7࡯ᄺᗻ㛑䅵ㅫᔍᗻᐌ᭄䅵ㅫॳ⧚Џ㽕ᰃ෎ѢᑓНⱘ㚵ৃᅮ⧚ˈᇍॳ㚲ᮑࡴϔᅮ䰤ᑺⱘᔍᗻᔶবˈ[56-58]䗴៤㛑䞣ব࣪ˈԧ㋏㛑䞣E(V,)eህৃҹᣝ䖭ḋህৃҹᣝ⋄ࢦ㑻᭄ሩᓔ˖66V03Ee(V,)es=++E(V,0)V00ƒƒiiCijijee+o(){}ei˄2-20˅ii==1,2j1݊ЁVᰃॳ㚲ⱘԧ⿃ˈε㸼⼎ᑨবˈEV(),0㸼⼎ᑇ㸵ԧ⿃ϟⱘॳ㚲ᘏ㛑ˈσ㸼⼎ᑨ࡯0ᓴ䞣ˈe㸼⼎ᑨবᓴ䞣ˈCij㸼⼎ᔍᗻᐌ᭄DŽᇍѢ˄2-20˅ᓣˈ៥Ӏᡞে䖍㄀ϔ乍⿏ࠄᎺ䖍ˈ⫼ΔE(Vˈε)㸼⼎㛑䞣ব࣪ˈ಴Ў᠔ࡴᑨব䴲ᐌᇣˈৃ䅸Ў೼ᑇ㸵ԧ⿃䰘䖥ব࣪ⱘᑨ࡯σЎ䳊ˈ㗠ᔍᗻᑨবЁৃҹⳕএ催䰊ᑨবⳌˈ䖭ḋ˄2-20˅ᓣህৃҹ࣪ㅔЎ˖V6D=EC(V,)e0ƒee2ijij˄2-21˅ij,1=݀ᓣ˄2-21˅ህᰃ㚵ৃᅮ⧚ˈ✊ৢḍ᥂ॳ㚲ⱘᇍ⿄ᗻˈ䗝ᢽϡৠ䗝ᢽϡৠⱘᑨবᴹ䅵ㅫϡৠⱘᔍᗻᐌ᭄CijDŽҹಯᮍⳌЎ՟ˈ಴ЎಯᮍⳌ᳝݅6Ͼ⣀ゟⱘᔍᗻᐌ᭄ˈৃҹሩᓔ៤ϟᓣ˖12222DE,=V(()Ve0CeCeCeCe111+++333444555)2˄2-22˅++CeeCee12121313ḍ᥂˄2-22˅ᓣˈা㽕↣⃵䗝ᢽϔ乍⏏ࡴᑨবˈ∖ߎᇍᑨⱘᑨব㛑䞣᳆㒓ˈህৃҹᡞ᠔᳝ⱘᑨবᐌ᭄∖ߎᴹDŽ㦋ᕫᔍᗻᐌ᭄Пৢህৃҹ䗮䖛Voigt䖥Ԑᮍ⊩੠Reuss䖥Ԑᮍ⊩ᴹ䅵ㅫԧ⿃ᔍᗻ῵䞣B੠࠾ߛ῵䞣GˈVoigt䖥Ԑᮍ⊩∖ᕫⱘԧ⿃ᔍᗻ῵䞣੠࠾ߛ῵䞣[59-63]⫼Bv੠Gv㸼⼎ˈReuss䖥Ԑᮍ⊩∖ᕫⱘ⫼BR੠GRᴹ㸼⼎DŽ17 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛Vogit䖥Ԑᮍ⊩˖»º24()CCCC+++¬¼11123313B=v˄2-23˅9[]MCCCC+-++3311113264466Gv=˄2-24˅30Ress䖥Ԑᮍ⊩˖2CB=R˄2-25˅M15G=R»º18B663˄2-26˅…»v+++2¬¼CCCCC-1112443322݊ЁMCCCC=++-24ˈCCCCC=+()-2ˈϸ⾡䖥Ԑᮍ⊩ᕫࠄⱘԧ⿃ᔍ1112331311123313ᗻ῵䞣੠࠾ߛ῵䞣ˈᅲ䰙ϞⳌᔧѢԧ⿃ᔍᗻ῵䞣੠࠾ߛ῵䞣Ϟ䰤੠ϟ䰤ˈ䗮䖛VRHᑇഛথ䅵ㅫᮍ⊩ᕫࠄⱘ㒧ᵰӮ᳈ޚ⹂ˈVRHᕫࠄⱘ㒧ᵰབϟ()BBRV++()GGRVBGH==,˄2-27˅22᳝њԧ⿃ᔍᗻ῵䞣੠࠾ߛ῵䞣ህৃҹ߸ᮁ೎ԧⱘ䶻ᗻ੠㛚ᗻˈḍ᥂Pughޚ߭ˈབᵰB/G>2ˈ䇈ᯢ೎ԧᰃ䶻ᗻⱘˈϨؐ䍞໻ⱘ䆱ˈ䶻ᗻ䍞དˈབᵰB/G>2ˈ߭䇈ᯢ೎ԧᰃ㛚[60,63-65]ᗻⱘˈؐ䍞ᇣ䍞㛚DŽ2.4㄀ϔᗻॳ⧚䕃ӊVASPҟ㒡[66,67]ᴀ䆎᭛ⱘ䅵ㅫ῵ᢳᰃ䗮䖛VASP˄ViennaAb-initioSimulationPackage˅⿟ᑣࣙᴹᅠ៤ⱘDŽVASPᰃ෎Ѣᆚᑺ⊯ߑ⧚䆎∖㾷Kohn-Shamᮍ⿟ˈᴹ䖯㸠῵ᢳⱘ䕃ӊࣙˈৃ⫼Ѣ⬉ᄤ㒧ᵘⱘ䅵ㅫ੠䞣ᄤ࡯ᄺ-ߚᄤࡼ࡯ᄺ῵ᢳDŽVASPгᬃᣕḐᵫߑ᭄⊩੠ᖂᡄ⧚ˈгৃҹ೼Hartree-Fock䖥Ԑϟ∖㾷Roothaanᮍ⿟DŽVASPৃҹ⫼῵ᅜᘦ䌱࢓˄NCPP˅ǃ䍙䕃䌱࢓˄US-PP˅៪㗙ᡩᕅ㓔ࡴᑇ䴶⊶(PAW)ᮍ⊩ᴹᦣ䗄⬉ᄤϢ⾏ᄤП䯈ⱘⳌѦ԰⫼DŽVASP߽⫼ሔඳᆚᑺ䖥Ԑⱘᮍ⊩ˈҹ㞾⬅㛑԰Ўব䞣ˈ೼↣ϔߚᄤࡼ࡯ᄺℹЁᇍⶀ[68]ᯊ⬉ᄤ෎ᗕ䖯㸠∖㾷DŽVASP䙓ܡњCar-Parrinelloᮍ⊩ᄬ೼ⱘϔ㋏߫䯂乬ˈ䖤⫼催ᬜ18 ㄀Ѡゴᴤ᭭䅵ㅫ⧚䆎Ϣᮍ⊩ⱘⶽ䰉ᇍ㾦࣪੠Pulay-Broyden⬉ᄤᆚᑺ⏋ড়ⱘᮍ⊩ˈࡴᖿњ㞾⌑ᕾ⦃ᬊᬯDŽVSAP⿟ᑣৃҹ⫼ᴹ໘⧚ॳᄤǃߚᄤǃ㒇㉇㒓ǃ㒇㉇ㅵǃಶ㇛ǃޚ᱊ㄝˈৃҹ⫼ᴹ䅵ㅫ೎ԧᴤ᭭ⱘⱘ᱊Ḑᐌ᭄ˈॳᄤതᷛˈ䬂䭓ㄝ᱊ԧ㒧ᵘখ᭄ˈ㛑ᏺ㒧ᵘˈ⬉㥋ᆚᑺߚᏗˈ⬉ᄤᗕᆚᑺㄝ⬉ᄤ㒧ᵘ⡍ᕕˈгৃҹᇍ㸼䴶䖯㸠῵ᢳˈ↨བ㸼䴶ᗕˈ䞡ᵘㄝDŽVASPᑨ⫼ⱘ䍙䕃Vanderbilt䌱࢓(US-PP)៪ᡩᕅ㓔ࡴᑇ䴶⊶ᮍ⊩ৃҹޣᇥ䖛⏵䞥ሲ៪ܗ㋴ⱘ↣Ͼॳᄤ᠔ᖙ䳔ⱘᑇ䴶⊶᭄䞣ˈৃҹ໻໻ޣᇥ෎㒘ⱘሎᇌˈҢ㗠᳝ᬜⱘᦤ催䅵ㅫᬜ⥛DŽϔ㠀ᚙމϟˈ↣Ͼॳᄤ᠔䳔ⱘᑇ䴶⊶᭄䞣೼100ҹݙˈህৃҹᕜདⱘᦣ䗄ԧᴤ᭭ˈ㗠໮᭄ᚙމϟ⫮㟇ϡӮ䍙䖛50Ͼᑇ䴶⊶ˈህ㛑ᕫࠄ㊒⹂ⱘ㒧ᵰDŽVASP䖤⫼㞾⌑ᕾ⦃ᮍ⊩Ϣ᭄ؐᮍ⊩㒧ড়ৃҹ᳈ࡴ催ᬜǃ〇ᅮⱘ㞾⌑∖㾷Kohn-Shamᮍ⿟ˈՓ⫼ⱘᰃ䗳ᑺ᳔ᖿⱘϸ⾡䗁ҷⶽ䰉ᇍ㾦࣪ᮍḜˈRMM-DISS੠ߚഫDavidsonDŽVASPⱘᇍ⿄ᗻҷⷕ㽚Ⲫ䴶ᕜᑓˈӏԩᇍ⿄ᗻ䛑ৃҹᕜᖿᵘᓎᕫࠄDŽMonkhorst-Pack⡍⅞⚍гৃҹ⫼ᇍ⿄ᗻҷⷕ䆒ᅮˈৃҹ催ᬜഄ䅵ㅫ೎ԧᗻ䋼੠݋᳝ᇍ⿄ᗻⱘಶ㇛DŽVASP䅵ㅫ㛑ᏺ䖛⿟ЁˈৃҹՓ⫼῵㊞ᮍ⊩៪㗙ಯ䴶ԧᮍ⊩೼Brillouinऎ⿃ߚDŽᇍѢಯ䴶ԧᮍ⊩ˈৃҹ⫼Ꮧ⋯䌿ᮍ⊩ℷˈҢ㗠䙓ܡ㒓ᗻಯ䴶ԧᮍ⊩䗴៤ⱘѠ⃵䇃ᏂˈՓK⚍ᬊᬯ䗳ᑺᕫࠄᦤछDŽ2.5ᴀゴᇣ㒧ᴀゴЏ㽕ᔎ䇗њ䅵ㅫ῵ᢳ೼ᴤ᭭ᄺЁⱘ䞡㽕ᗻˈㅔऩҟ㒡њ෎Ѣᆚᑺ⊯ߑ⧚䆎ⱘ㄀ϔᗻॳ⧚䅵ㅫᮍ⊩DŽ䖭ѯ䅵ㅫॳ⧚䛑ᰃЎњ㾷㭯ᅮ䇨ᮍ⿟㗠থሩ䍋ᴹⱘˈҢ⊶ᘽ-༹ᴀ⍋咬䖥Ԑᓔྟˈ⾥ᄺᆊϔⳈ㟈࡯Ѣᡒࠄϔ⾡㛑໳催ᬜ催㊒ᑺⱘ∖㾷㭯ᅮ䇨ᮍ⿟ⱘ䖥Ԑᮍ⊩DŽHartree-Fock䖥Ԑপᕫњ៤ࡳˈ೼䅵ㅫ࣪ᄺ乚ඳ㹿ᑓ⊯Փ⫼ˈԚг⬅Ѣ䖛ᑺⱘ䖥Ԑˈ≵᳝㗗㰥⬉ᄤⱘ݇㘨԰⫼ˈ䅵ㅫ䞣໻ㄝ㔎⚍ˈ㹿ᆚᑺ⊯ߑ⧚䆎䍙䍞DŽᆚᑺ⊯ߑ⧚䆎ҹᆚᑺ԰Ў㞾ব䞣ˈԧ㋏ⱘ݊Ҫ⠽⧚䞣䛑ᰃᆚᑺⱘߑ᭄ˈ঺໪ˈᔧ㋏㒳໘Ѣ෎ᗕᯊˈԧ㋏ⱘ㛑䞣⊯ߑপᕫ᳔ᇣؐDŽKohn-Shamᮍ⿟䅽ᆚᑺ⊯ߑ⧚䆎䍄৥њᅲ䰙ᑨ⫼ˈ݊Ḍᖗᰃ߽⫼≵᳝ⳌѦ݇㘨԰⫼ⱘऩ⬉ᄤ῵ൟˈҷ᳓᳝݇㘨԰⫼ⱘⳌ݇乍ˈ✊ৢ⫼᳾ⶹⱘϔ乍Ѹᤶ݇㘨㛑ᴹℷԧ㋏ⱘ㛑䞣ˈሔඳᆚᑺ䖥Ԑ˄LDA˅੠ᑓНẃᑺ䖥Ԑ˄GGA˅ህᰃϸ⾡᳔ᐌ⫼ⱘѸᤶ݇㘨⊯ߑˈ䖭ϸ⾡䖥ԐԢԄњd⬉ᄤ੠f⬉ᄤП䯈ⱘⳌѦ԰⫼ˈDFT+Uᰃ↨䕗དⱘℷᮍ⊩DŽৢ䴶䖬ҟ㒡њᐌ⫼ⱘ෎ᴀ⧚䆎ˈ↨བᏗ⋯䌿ᅮ⧚⫼ᴹ㾷㭯ᅮ䇨ᮍ⿟ˈᑓН㚵ܟᅮ⧚⫼ᴹ䅵ㅫ࡯ᄺᐌ᭄DŽ᳔ৢㅔऩҟ㒡њ෎Ѣᆚᑺ⊯ߑ⧚䆎ⱘ㄀ϔᗻॳ⧚䅵ㅫ⿟ᑣࣙVASPDŽ19 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛㄀ϝゴय़࡯ᇍAFe2As2(A=CaǃSrǃBa)᱊ԧ㒧ᵘঞ⬉ᄤ㒧ᵘⱘᕅડᴀゴ䗮䖛㄀ϔᗻॳ⧚䅵ㅫᇍय़࡯ϟⱘAFe2As2(A=CaǃSrǃBa)䖯㸠њⷨおˈߚ߿ᇍCaFe2As2ǃSrFe2As2ǃBaFe2As2ࡴ䴭∈य़ৢথ⦄ˈᅗӀߚ߿೼2.8GPaǃ8GPa੠13GPaথ⫳㒧ᵘⳌব੠⺕Ⳍবˈഛ⬅ᐌय़ϟⱘড䪕⺕ℷѸⳌ䕀বЎ乎⺕ಯᮍⳌˈ䖭Ϣᅲ偠Ϟⱘ[18,30-37]㒧ᵰ੠݊Ҫ⧚䆎乘⌟ਏড়ⱘᕜདDŽ៥Ӏ䗮䖛bader⬉㥋ߚᵤথ⦄ˈᇍѢϝϾᴤ᭭ᴹ䇈ˈय़࡯೼ϔᅮ㣗ೈݙ䰤ࠊњ⬉ᄤҢᑧ⬉ᄤሖ䕀⿏ࠄ䍙ᇐሖFeAsሖˈ䖭⾡䰤ࠊ೼Ⳍব⚍໘๲ᔎDŽ߽⫼ߚ⊶ᗕᆚᑺPDOS˄PartialDensityofStates˅ߚᵤথ⦄ˈAFe2As2(A=CaǃSrǃBa)Ⳍবৢˈ䌍㉇㛑㑻໘ⱘᗕᆚᑺさ✊๲໻ˈ䇈ᯢᅗӀⱘ䞥ሲᗻ䛑๲ᔎњˈϨ䖭䚼ߚ⬉ᄤ෎ᴀᰃ⬅Feⱘ3d⬉ᄤ䋵⤂ˈৠᯊFeⱘdxz੠dyz䔼䘧೼䌍㉇䴶ҹϟথ⫳ݐᑊDŽ⬉㥋䕀⿏ফ䰤ˈFeⱘሔඳ⺕ⶽᇣᯊ䖬᳝䞥ሲᗻⱘ๲ᔎ䛑ᰃणৠথ⫳ⱘDŽ䗮䖛PDOSߚᵤˈ៥Ӏ䅸ЎˈAFe2As2(A=CaǃSrǃBa)㒧ᵘⳌবৢ⺕ⶽবЎ䳊ˈЏ㽕ᰃ೼य़࡯԰⫼ϟˈ㛑㑻ⱘ㒓ᇍԡ㕂থ⫳ব࣪ˈ㞾ᮟ৥Ϟ੠৥ϟⱘ3d⬉ᄤⱘ᭄ⳂⳌৠˈ↣Ͼd䔼䘧ⱘ㞾ᮟ[32]ᅠܼᢉ⍜ᇐ㟈Feⱘ⺕ⶽЎ䳊ˈৠᯊ䚼ߚFeⱘ3d⬉ᄤг⾏ඳ࣪㗠ব៤Ӵᇐ⬉ᄤˈ಴[33]ℸ⺕ⶽ⍜༅ⱘᯊ׭䞥ሲᗻ๲ᔎDŽ䗮䖛bader⬉㥋ߚᵤথ⦄ˈय़࡯䰤ࠊњ⬉ᄤ೼ᑧ⬉ሖ੠FeAsሖП䯈䕀⿏ˈⳌব⚍໘䖭⾡䰤ࠊ๲ᔎDŽᇍ↨AFe2As2(A=CaǃSrǃBa)ˈথ⦄BaFe2As2⬉㥋䕀⿏ফ䰤᳔ᔅˈⳌব⚍໘⬉㥋䕀⿏ব࣪ᑇ㓧ˈ䖭Џ㽕䎳BaFe2As2ⱘc䕈ব࣪䕗ᇣ᳝݇ˈCaFe2As2੠SrFe2As2೼Ⳍব⚍໘c䕈ഛภ㓽ˈᇐ㟈⬉㥋䕀⿏ব࣪࠻⚜ˈ㗠BaFe2As2ᑊ᳾ภ㓽ˈ⬉㥋䕀⿏ব࣪ᑇ㓧DŽᘏⱘᴹ䇈ˈ៥Ӏ䅸ЎˈAFe2As2(A=CaǃSrǃBa)ⱘ⺕ⶽᇍaˈb᱊Ḑᐌ᭄ᬣᛳˈ⬉㥋䕀⿏ᇍc᱊Ḑᐌ᭄ᬣᛳDŽ3.1䅵ㅫখ᭄ⱘ䗝ᢽᴀゴ䅵ㅫЁˈ៥Ӏ䗝ᢽњ෎ѢDFT˄DensityFunctionalTheory˅ⱘVASP˄Viennaab[69,70]initioSimulationPacka˅ଚϮ䕃ӊࣙDŽ䞚⫼ᡩᕅ㓔ࡴᑇ䴶⊶PAW˄ProjectorAugmentedWave˅䌱࢓ⱘᮍ⊩ሩᓔ⬉ᄤ⊶ߑ᭄ˈ⬉ᄤП䯈ⱘѸᤶ݇㘨ߑ᭄䗝ᢽᑓНẃᑺ䖥ԐGGAˈ[53]PBE˄PerdewBurkeErnzerh˅DŽ䗮䖛⌟䆩៥Ӏ䗝ᢽ⬉ᄤ⊶ߑ᭄ⱘ៾ᮁ㛑Ў500eVˈ䞚⫼Monkhorst-Packᮍ⊩᠟ࡼ⫳៤K⚍ˈK⚍㔥Ḑ䗝পЎ9Ü9Ü5ˈ䞛⫼ϔ䰊Methfessel-Paxtonᮍ⊩⹂ᅮ⬉ᄤⱘ䚼ߚऴ᥂᭄ˈ催ᮃሩᆑЎ0.18eVDŽ⬉ᄤ㞾⌑ⱘᬊᬯᷛ20 ㄀ϝゴय़࡯ᇍAFe2As2(A=CaǃSrǃBa)᱊ԧ㒧ᵘঞ⬉ᄤ㒧ᵘⱘᕅડᷛޚᰃ10-6eVˈॳᄤП䯈԰⫼࡯ⱘᬊᬯᷛޚᰃ0.01eV/ADŽ3.2य़࡯ᇍCaFe2As2㒧ᵘⱘᕅડ3.2.1य़࡯ᇍCaFe2As2᱊ԧ㒧ᵘᕅડ៥Ӏ佪ܜᇍᐌय़ϟⱘCaFe2As2䖯㸠㒧ᵘӬ࣪ˈӬ࣪ᕫࠄⱘ᱊Ḑᐌ᭄Ўa=5.59嘤ˈb[34]=5.48嘤ˈc=11.45嘤ˈ䖭Ϣ⏽ᑺ10Kϟⱘᅲ偠ؐ䴲ᐌ᥹䖥ˈ䇈ᯢ៥Ӏⱘ䅵ㅫᰃড়⧚ⱘDŽᕫࠄᐌय़ϟ〇ᅮⱘ᱊ԧ㒧ᵘˈ៥Ӏ᥹ⴔᇍCaFe2As2ࡴ䴭∈य़ˈ಴ЎCaFe2As2ᇍय़࡯↨䕗ᬣᛳˈ៥Ӏⱘ᳔໻ࡴय़ℹ䭓Ў1GPaˈЎњሑৃ㛑㊒⹂ഄ⹂ᅮⳌবय़࡯ˈ೼᱊Ḑᐌ᭄ব࣪↨䕗ढ़ᆇⱘय़࡯㣗ೈˈ៥Ӏ䗝ᢽⱘࡴय़ℹ䭓Ў0.2GPaˈ೼↣Ͼय़࡯ϟ䛑䖯㸠㒧ᵘӬ࣪ˈᕫࠄ↣Ͼय़࡯ϟⱘ〇ᅮ᱊ԧ㒧ᵘDŽa5.75b115.70c5.65105.60c(Å)a,b(Å)5.5595.505.4580246810P(GPa)೒3-1य़࡯ϢCaFe2As2ⱘ᱊Ḑᐌ᭄aˈbˈcⱘ᭄䞣݇㋏೒3-1ᰃ໪य़࡯Ϣ᱊Ḑᐌ᭄П䯈ⱘ᭄䞣݇㋏ˈҢϞ䴶ⱘ೒ৃҹⳟߎˈϔᓔྟ䱣य़࡯ⱘ๲ࡴˈϝϾ᱊Ḑᐌ᭄䛑೼ޣᇥˈᔧय़࡯๲ࡴࠄ2.5GPaᎺেᯊˈ᱊Ḑᐌ᭄aǃbさ✊๲ࡴˈ೼2.8GPaᯊϸ᱊Ḑᐌ᭄Ⳍㄝˈৠᯊ᱊Ḑᐌ᭄c໻ᐙޣᇥˈޣᇥ䞣໻㑺Ў5.7%ˈCaFe2As2೼໪य़Ў2.8GPaᯊথ⫳㒧ᵘⳌবˈ⬅ᐌय़ϟⱘℷѸⳌ䕀বЎಯᮍⳌˈ䖭Ϣ݊21 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛[31,38,39]Ҫ⧚䆎䅵ㅫ3.05GPaᯊথ⫳Ⳍবˈヺড়ⱘᕜདDŽ3.2.2य़࡯ᇍCaFe2As2⬉ᄤ㒧ᵘⱘᕅડ⹂ᅮњ৘य़࡯ϟⱘ〇ᅮ᱊ԧ㒧ᵘПৢˈ៥Ӏ᥹ⴔⷨおњय़࡯ᇍFeⱘሔඳ⺕ⶽⱘᕅડˈय़࡯ᇍ⬉㥋೼ᑧ⬉ሖCaሖ੠䍙ᇐሖFeAsሖП䯈䕀⿏ⱘᕅડˈ䖬᳝य़࡯ᇍFeⱘ3d䔼䘧ⱘᕅડDŽ)Bμ2.01.51.00.50.0Felocalmagneticmoment(0246810P(GPa)೒3-2Feⱘሔඳ⺕ⶽϢ໪य़࡯П䯈ⱘ᭄䞣݇㋏೒3-2ᰃFeⱘሔඳ⺕ⶽϢ໪य़࡯П䯈ⱘ᭄䞣݇㋏ˈ೼㒧ᵘⳌবПࠡˈ䱣य़࡯๲ࡴˈFeⱘሔඳ⺕ⶽޣᇣ↨䕗㓧᜶ˈথ⫳㒧ᵘⳌবᯊˈ⺕ⶽさ✊বЎ䳊ˈ䇈ᯢCaFe2As2ℸᯊгথ⫳⺕㒧ᵘⳌবˈ䖭Ϣ݊Ҫ⧚䆎䅵ㅫヺড়ⱘᕜདˈCaFe2As2⬅ড䪕⺕Ⳍ䕀বЎ乎⺕Ⳍ[30]DŽ᥹ϟᴹˈ៥Ӏ䗮䖛bader⬉㥋ߚᵤˈⷨおњCaǃFeǃAsϝ⾡ܗ㋴П䯈ⱘ⬉㥋䕀⿏Ϣय़࡯П䯈ⱘ݇㋏ˈབ೒3-3᠔⼎ˈय़࡯䰤ࠊњBa੠Feⱘ⬉ᄤ䕀⿏৥AsˈᑊϨ೼Ⳍব⚍໘⬉㥋䕀⿏ফ䰤๲ᔎDŽ22 ㄀ϝゴय़࡯ᇍAFe2As2(A=CaǃSrǃBa)᱊ԧ㒧ᵘঞ⬉ᄤ㒧ᵘⱘᕅડ0.51.40Ca0.4Fe0.3As1.350.20.10.01.30Ca(e)Fe,As(e)-0.7-0.81.25-0.90246810P(GPa)೒3-3໪य़ϢCaǃFeǃAsϝ⾡ܗ㋴ᕫ༅⬉ᄤ᭄Ⳃⱘ݇㋏ˈᎺ䖍㒉䕈ᇍᑨFe੠Asˈে䖍㒉䕈ᇍᑨCaˈℷؐ㸼⼎༅⬉ᄤˈ䋳ؐ㸼⼎ᕫ⬉ᄤTotalFe-3d160GpaAs-4p80162.8Gpa8PDOS0245Gpa1680-6-4-202E-E(eV)F೒3-4ϡৠय़࡯ϟˈCaFe2As2ⱘᘏᗕᆚᑺϢFeⱘ3d⬉ᄤⱘᗕᆚᑺ23 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛བ೒3-4᠔⼎ˈ៥Ӏথ⦄2.8GPaᯊˈгህᰃⳌবথ⫳ᯊˈCaFe2As2೼䌍㉇㛑㑻໘ⱘ⬉ᄤ㛑ᗕᆚᑺᰒ㨫๲ࡴњˈ䖭䇈ᯢⳌবৢCaFe2As2ⱘ䞥ሲᗻ๲ࡴˈᑊϨ䖭ϔ䚼ߚ⬉ᄤЏ㽕⬅Feⱘ3d⬉ᄤ䋵⤂DŽ঺໪ˈথ⫳ⳌবПৢˈFeⱘdxz䔼䘧Ϣdyz䔼䘧থ⫳ݐᑊˈབ೒3–5᠔⼎ˈ2.8GPaᯊϸϾ䔼䘧ⱘ⬉ᄤ㛑ᗕᆚᑺᅠܼ䞡ড়ˈ䇈ᯢ䖭ϸϾ䔼䘧থ⫳ݐᑊˈ䖭ᰃ⬅ѢCaFe2As2ҢಯᮍⳌ䕀বЎℷѸⳌᯊˈ᱊ԧᇍ⿄๲ࡴˈFeⱘdxz䔼䘧Ϣdyz䔼䘧বᕫᅠܼㄝӋDŽ630GPaFe-dxz0Fe-dxy-3Fe-dyz2230GPaFe-dx-y2Fe-dz0PDOS-332.8GPa0-322.8GPa0-2-6-4-202E-E(eV)F೒3-5ϡৠय़࡯ϟFeⱘd䔼䘧ᗕᆚᑺ೒㒧ড়Ϟ䴶ⱘ㒧ᵘⳌব೒3-1ˈ⺕ⶽ䱣य़࡯ⱘব࣪೒3-2ˈ䖬᳝PDOS೒3-4੠೒3-5ˈCaFe2As2বЎಯᮍⳌᯊˈFeⱘሔඳ⺕ⶽৠᯊবЎ䳊ˈ䖭Џ㽕ᰃय़࡯԰⫼ϟˈ㛑㑻ⱘԡ㕂থ⫳Ⳍᇍব࣪ˈ㞾ᮟ৥Ϟ੠৥ϟⱘ3d⬉ᄤ᭄ⳂবᕫⳌৠˈ↣Ͼd䔼䘧⺕ⶽᅠܼᢉ⍜ˈ[32]㞾ᮟᅠܼ≵᳝࡜㺖ˈCaFe2As2বЎ乎⺕ᗻDŽ঺໪ˈ䞥ሲᗻ๲ࡴˈᑊϨ⬅3d⬉ᄤ䋵⤂ˈ䖭䎳䚼ߚ3d⬉ᄤথ⫳Ꮅ␌᳝࣪݇㋏ˈॳᴹᵘ៤Feⱘ⺕ⶽⱘሔඳ3d⬉ᄤ䚼ߚবЎᎵ␌24 ㄀ϝゴय़࡯ᇍAFe2As2(A=CaǃSrǃBa)᱊ԧ㒧ᵘঞ⬉ᄤ㒧ᵘⱘᕅડ⬉ᄤˈҢ㗠๲ᔎњBaFe2As2ⱘ䞥ሲᗻˈᔧ✊ˈᇐ㟈ሔඳ⺕ⶽᅠܼ⍜༅ⱘॳ಴ˈЏ㽕ᰃ[33]Feⱘ3d⬉ᄤ㞾ᮟ≵᳝࡜㺖䗴៤ˈ䚼ߚ3d⬉ᄤⱘᎵ␌࣪ᰃ⃵㽕ॳ಴DŽབ೒3-4ˈᐌय़ϟⱘCaFe2As2ЁFeⱘ3d⬉ᄤϢAsⱘ4p⬉ᄤᄬ೼ᔎⱘᴖ࣪ˈᑊϨᴖ࣪⬉ᄤأ৥AsϔջDŽ䗮䖛bader⬉㥋ߚᵤˈ៥Ӏথ⦄ˈᔧ໪य़๲ࡴᯊˈ㹿Asᴳ㓮ⱘ䚼ߚ⬉ᄤ䞡ᮄಲࠄњFeⱘ਼ೈˈय़࡯ᡥࠊ⬉ᄤ೼CaǃFeǃAsП䯈ⱘ䕀⿏ˈ೼Ⳍব⚍໘䖭⾡ᡥࠊ๲ᔎDŽ3.3य़࡯ᇍSrFe2As2㒧ᵘⱘᕅડ3.3.1य़࡯ᇍSrFe2As2᱊ԧ㒧ᵘᕅડ៥Ӏ佪ܜᇍᐌय़ϟⱘSrFe2As2䖯㸠㒧ᵘӬ࣪ˈӬ࣪ᕫࠄⱘ᱊Ḑᐌ᭄Ўa=5.651Åˈ[34-37]b=5.549Åˈc=12.108Åˈ䖭ᅲ偠ؐᄬ೼Ꮒ䎱ˈԚᰃ䛑೼䇃Ꮒܕ䆌ⱘ㣗ೈݙDŽ䖭䞠䅵ㅫⱘSrFe2As2䞠䴶᳝3d⬉ᄤˈ಴Ў៥Ӏ⫼ⱘᑓНẃᑺ䖥ԐGGAԢԄњ3d⬉ᄤП5.80a125.75b5.70c115.655.60105.55c(Å)a,b(Å)95.505.4585.4075.355.30601020304050P(GPa)೒3-6य़࡯ϢSrFe2As2ⱘ᱊Ḑᐌ᭄aˈbˈcⱘ᭄䞣݇㋏䯈ⱘⳌѦ԰⫼ˈҢ㗠ᇐ㟈䅵ㅫ᠔ᕫc䕈᱊Ḑᐌ᭄䕗ᇣDŽᕫࠄᐌय़ϟ〇ᅮⱘ᱊ԧ㒧ᵘПৢˈ៥ӀᇍSrFe2As2ࡴय़ˈ೼᱊Ḑᐌ᭄ব࣪↨䕗࠻⚜ⱘय़࡯㣗ೈˈ៥Ӏ䗝ᢽࡴय़ℹ䭓Ў1GPaˈ೼↣Ͼय़࡯ϟ䖯㸠㒧ᵘӬ࣪ˈᕫࠄ↣Ͼय़࡯ϟⱘ〇ᅮ㒧ᵘDŽ೒3-6ᰃ໪य़࡯Ϣ᱊Ḑᐌ᭄П䯈ⱘ᭄䞣݇㋏ˈҢϞ䴶ⱘ೒ৃҹⳟߎˈϔᓔྟ䱣य़࡯ⱘ๲ࡴˈϝϾ᱊Ḑᐌ᭄䛑೼ޣᇥˈ25 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛ᔧय़࡯๲ࡴࠄ8GPaᯊˈ᱊Ḑᐌ᭄aǃbさ✊๲ࡴˈ᱊Ḑᐌ᭄b๲ࡴњ2.4%ˈᑊϨaˈbϸ᱊Ḑᐌ᭄ব៤Ⳍㄝⱘؐˈℸᯊ᱊Ḑᐌ᭄c໻ᐙޣᇥˈޣᇥ䞣催䖒7.0%DŽSrFe2As2೼໪य़Ў8GPaᯊথ⫳㒧ᵘⳌবˈ⬅ᐌय़ϟⱘℷѸⳌ䕀বЎಯᮍⳌDŽ3.3.2य़࡯ᇍSrFe2As2⬉ᄤ㒧ᵘⱘᕅડ⹂ᅮњ৘य़࡯ϟⱘ〇ᅮ᱊ԧ㒧ᵘПৢˈ៥Ӏ᥹ⴔⷨおњय़࡯ᇍSrFe2As2⬉ᄤ㒧ᵘⱘᕅડˈࣙᣀय़࡯ᇍFeⱘሔඳ⺕ⶽⱘᕅડˈᇍ⬉㥋೼Srሖ੠FeAsሖП䯈ⱘ䕀⿏ҹঞᇍFeⱘ3d䔼䘧ⱘᕅડDŽ)Bμ2.01.51.00.50.0Felocalmagneticmoment(01020304050P(Gpa)೒3-7SrFe2As2ЁFeⱘሔඳ⺕ⶽϢ໪य़࡯П䯈ⱘ᭄䞣݇㋏བ೒3-7ᰃFeⱘሔඳ⺕ⶽϢय़࡯П䯈ⱘ᭄䞣݇㋏ˈ೼㒧ᵘⳌবПࠡˈ䱣य़࡯๲ࡴˈFeⱘሔඳ⺕ⶽޣᇣ↨䕗㓧᜶ˈথ⫳㒧ᵘⳌবᯊˈ⺕ⶽさ✊বЎ䳊ˈ⬅ড䪕⺕Ⳍ䕀বЎ䴲[30]⺕ⳌDŽ៥Ӏ䗮䖛bader⬉㥋ߚᵤˈⷨおњSrǃFeǃAsϝ⾡ܗ㋴П䯈ⱘ⬉㥋䕀⿏Ϣय़࡯П䯈ⱘ݇㋏ˈᐌय़ϟˈབ೒3-8᠔⼎ˈ䱣य़࡯๲ࡴ⬉ᄤ೼ܗ㋴П䯈ⱘ䕀⿏䞣ޣᇥˈгህᰃ䇈ˈ⬉ᄤ䞡ᮄҢAs䕀⿏ࠄSr੠FeˈFe਼ೈⱘ⬉ᄤ๲໮ˈ䖭ϢCaFe2As2ⱘ⬉㥋䕀⿏⡍ᕕ㉏ԐDŽ㋻᥹ⴔˈ៥Ӏߚᵤњय़࡯ᇍSrFe2As2ⱘᘏᗕᆚᑺ੠Feⱘ3d⬉ᄤߚᏗⱘᕅડDŽབ೒3-9᠔⼎ˈϡৠय़࡯ϟSrFe2As2ⱘᗕᆚᑺ೒ˈ៥Ӏ⬏ߎ㒧ᵘⳌবࠡৢⱘ⬉ᄤ㒧ᵘߚᏗᴹᇍ↨ˈথ⦄ⳌবৢSrFe2As2೼䌍㉇㛑㑻໘ⱘ⬉ᄤ㛑ᗕᆚᑺ๲ࡴњˈ䖭䇈ᯢⳌবৢSrFe2As2ⱘ䞥ሲᗻ๲ࡴˈᇐ⬉ᗻ๲ᔎˈᑊϨ䖭ϔ䚼ߚ⬉ᄤЏ㽕⬅Feⱘ3d⬉ᄤ䋵⤂ˈ26 ㄀ϝゴय़࡯ᇍAFe2As2(A=CaǃSrǃBa)᱊ԧ㒧ᵘঞ⬉ᄤ㒧ᵘⱘᕅડ䖭ϔ⡍ᕕϢϞ䴶ߚᵤ䖛ⱘCaFe2As2ϔ㟈DŽSr1.350.4Fe1.30As0.21.251.200.01.15Sr(e)Fe,As(e)-0.61.0-0.8-1.001020304050P(Gpa)೒3-8໪य़ϢSrǃFeǃAsϝ⾡ܗ㋴ᕫ༅⬉ᄤ᭄Ⳃⱘ݇㋏ˈᎺ䖍㒉䕈ᇍᑨFe੠Asˈে䖍㒉䕈ᇍᑨSrˈℷؐ㸼⼎༅⬉ᄤˈ䋳ؐ㸼⼎ᕫ⬉ᄤ20Total150GpaFe_3d10As_4p5025208GpaPDOS1510502015Gpa100-6-4-202E-EF೒3-9ϡৠय़࡯ϟˈSrFe2As2ⱘᘏᗕᆚᑺϢFeⱘ3d⬉ᄤⱘᗕᆚᑺ27 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛Fe-dxz30GPaFe-dxy0Fe-dyz-322Fe-dx-y230GPaFe-dz0-338GPaPDOS0-338GPa0-3-6-4-202E-E(eV)F೒3-10SrFe2As2ϡৠय़࡯ϟFeⱘd䔼䘧ᗕᆚᑺ೒঺໪ˈⳌবПৢˈFeⱘdxz䔼䘧Ϣdyz䔼䘧থݐᑊˈབ೒3–10᠔⼎ˈ8GPaᯊϸϾ䔼䘧ⱘ⬉ᄤ㛑ᗕᆚᑺᅠܼ䞡ড়ˈ䇈ᯢ䖭ϸϾ䔼䘧থ⫳ݐᑊDŽᇍѢSrFe2As2ᴹ䇈ˈ㒧ᵘⳌব⡍ᕕˈ⬉ᄤᗕᆚᑺব࣪ˈ⺕ⶽব࣪ϢCaFe2As2䴲ᐌ㉏ԐDŽ៥Ӏ䅸Ўˈᔧ㒧ᵘⳌবথ⫳ᯊˈSrFe2As2⬅ℷѸⳌবЎಯᮍⳌˈৠᯊ㞾ᮟ৥Ϟ੠৥ϟⱘFeⱘ3d⬉ᄤ᭄ⳂⳌৠˈ↣Ͼd䔼䘧⺕ⶽᅠܼᢉ⍜ˈᅠܼ≵᳝থ⫳㞾ᮟ࡜㺖ˈFeⱘሔඳ⺕ⶽবЎ䳊DŽৠᯊᵘ៤Feⱘ⺕ⶽⱘ3d⬉ᄤ䚼ߚথ⫳⾏ඳ࣪ˈSrFe2As2ЁFeⱘ[32ˈ33]ሔඳ⺕ⶽ⍜༅ⱘৠᯊ䞥ሲᗻ๲ࡴDŽ䗮䖛bader⬉㥋ߚᵤ៥Ӏথ⦄ˈᐌय़ϟⱘSrFe2As2ЁFeⱘ3d⬉ᄤϢAsⱘ4p⬉ᄤᄬ೼ᔎⱘᴖ࣪ˈᑊϨᴖ࣪⬉ᄤأ৥Asϔջˈᔧ໪य़๲ࡴᯊˈ㹿Asᴳ㓮ⱘ䚼ߚ⬉ᄤ䞡ᮄಲࠄњFeⱘ਼ೈˈय़࡯ᡥࠊњ⬉ᄤ೼SrǃFeǃAsП䯈ⱘ䕀⿏ˈᑊϨ೼Ⳍব⚍໘ᡥࠊ๲ᔎDŽ28 ㄀ϝゴय़࡯ᇍAFe2As2(A=CaǃSrǃBa)᱊ԧ㒧ᵘঞ⬉ᄤ㒧ᵘⱘᕅડ3.4य़࡯ᇍBaFe2As2㒧ᵘⱘᕅડ3.4.1य़࡯ᇍBaFe2As2᱊ԧ㒧ᵘᕅડ[26]៥Ӏ佪ܜᇍᐌय़ϟⱘBaFe2As2䖯㸠㒧ᵘӬ࣪ˈӬ࣪ᕫࠄⱘ᱊Ḑᐌ᭄Ўa=5.704Åˈb=5.614Åˈc=12.875Åˈᕫࠄᐌय़ϟ〇ᅮⱘ᱊ԧ㒧ᵘПৢˈ៥ӀᇍBaFe2As25.8b13a5.7c125.6c(Å)a,b(Å)5.5115.4100510152025P/Gpa೒3-11य़࡯ϢBaFe2As2ⱘ᱊Ḑᐌ᭄aˈbˈcⱘ᭄䞣݇㋏ˈࡴय़ˈ೼᱊Ḑᐌ᭄ব࣪↨䕗࠻⚜ⱘय़࡯㣗ೈˈ៥Ӏ䗝ᢽࡴय़ℹ䭓Ў2̚5GPaˈ೼↣Ͼय़࡯ϟ䖯㸠㒧ᵘӬ࣪ˈᕫࠄ↣Ͼय़࡯ϟⱘ〇ᅮ㒧ᵘDŽ೒3-11ᰃ໪य़࡯Ϣ᱊Ḑᐌ᭄П䯈ⱘ᭄䞣݇㋏ˈҢϞ䴶ⱘ೒ৃҹⳟߎˈϔᓔྟ䱣य़࡯ⱘ๲ࡴˈϝϾ᱊Ḑᐌ᭄䛑೼ޣᇥˈᔧय़࡯๲ࡴࠄ13GPaᎺেᯊˈ᱊Ḑᐌ᭄aޣᇣব㓧ˈ᱊Ḑᐌ᭄b๲ࡴ䕗ᖿˈ᳔ৢaϢbⳌㄝˈ᱊Ḑᐌ᭄c䱣य़࡯㓧᜶ޣᇣˈ≵᳝ߎ⦄c䕈ภ㓽ˈ䖭ϔব࣪⡍ᕕˈϢࠡ䴶ⱘCaFe2As2੠SrFe2As2ϡৠˈᇍ↨থ⦄BaFe2As2ⱘ㒧ᵘⳌব≵᳝CaFe2As2੠SrFe2As2䙷ḋ࠻⚜DŽBaFe2As2೼໪य़Ў13GPaᯊথ⫳㒧ᵘⳌবˈ⬅ᐌय़ϟⱘℷѸⳌ䕀বЎಯᮍⳌDŽ3.4.2य़࡯ᇍBaFe2As2⬉ᄤ㒧ᵘⱘᕅડ⹂ᅮњ৘य़࡯ϟⱘ〇ᅮ᱊ԧ㒧ᵘПৢˈ៥Ӏ᥹ⴔⷨおњय़࡯BaFe2As2⬉ᄤ㒧ᵘⱘ29 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛)Bμ2.01.51.00.50.0Felocalmagneticmoment(0510152025P(Gpa)೒3-12BaFe2As2ЁFeⱘሔඳ⺕ⶽϢ໪य़࡯П䯈ⱘ᭄䞣݇㋏ᕅડˈࣙᣀय़࡯ᇍFeⱘሔඳ⺕ⶽⱘᕅડˈ⬉㥋೼Baሖ੠FeAsሖП䯈ⱘ䕀⿏ᕅડˈҹঞय़࡯ᇍFeⱘ3d䔼䘧ⱘᕅડ੠BaFe2As2䞥ሲᗻⱘᕅડDŽབ೒3-12ᰃBaFe2As2ЁFeⱘሔඳ⺕ⶽϢ໪य़࡯П䯈ⱘ᭄䞣݇㋏ˈ೼㒧ᵘⳌবПࠡˈ䱣य़࡯๲ࡴˈFeⱘሔඳ⺕ⶽޣᇣ↨䕗㓧᜶ˈথ⫳㒧ᵘⳌবᯊˈ⺕ⶽさ✊বЎ䳊ˈ䖭ϔ⡍ᕕϢࠡ䴶ⱘCaFe2As2੠SrFe2As2ᰃϔḋⱘˈ㒧ᵘⳌব⚍໘ˈBaFe2As2থ⫳⺕㒧ᵘ[30]Ⳍবˈ⬅ড䪕⺕Ⳍ䕀বЎ乎⺕ⳌDŽ៥Ӏ䗮䖛bader⬉㥋ߚᵤˈⷨおњBaǃFeǃAsϝ⾡ܗ㋴П䯈ⱘ⬉㥋䕀⿏Ϣय़࡯П䯈ⱘ݇㋏ˈབ೒3-13᠔⼎ˈय़࡯䰤ࠊњBa੠Feⱘ⬉ᄤ䕀⿏৥AsˈϢCaFe2As2੠SrFe2As2Ⳍ↨ˈབ೒3-13᠔⼎ˈBaFe2As2㒧ᵘⳌব໘⬉ᄤ䕀⿏ব࣪↨䕗ᑇ㓧ˈ≵᳝CaFe2As2੠SrFe2As2ব࣪࠻⚜ߎ⦄さবDŽ៥Ӏ᥼⌟䖭ϢBaFe2As2ⱘ᱊Ḑᐌ᭄c≵᳝থ⫳ภ㓽᳝ᆚߛ݇㋏ˈCaFe2As2੠SrFe2As2ⱘc䕈೼㒧ᵘⳌব໘䛑থ⫳њภ㓽ˈ⬉㥋䕀⿏೼Ⳍব⚍໘থ⫳࠻⚜ব࣪ˈ㗠BaFe2As2ⱘc䕈≵᳝ภ㓽ˈ⬉㥋䕀⿏೼Ⳍব⚍໘Ⳍᇍ↨䕗ᑇ㓧DŽ㒧ড়Ϟ䴶ߚᵤˈ៥Ӏ䅸ЎˈAFe2As2(A=CaǃSrǃBa)ⱘ⺕ⶽᇍaˈb᱊Ḑᐌ᭄ব࣪↨䕗ᬣᛳˈ⬉㥋䕀⿏ᇍc䕈ব࣪↨䕗ᬣᛳDŽгৃҹ䖯ϔℹߚᵤFe-As䬂䭓ˈAs-Fe-As䬂㾦ᇍ⬉㥋䕀⿏ⱘᕅડˈϔ㠀ॳᄤ਼ೈⱘ⬉ᄤᗕᇍ䬂䭓ˈ䬂㾦ব࣪ব࣪↨䕗ᬣᛳˈҢ㗠ᇐ㟈њ⬉㥋䕀⿏থ⫳ব࣪ˈҢ㗠䗮䖛c䕈ภ㓽⿟ᑺϡৠᴹܼ䴶ⱘ㾷䞞⬉㥋䕀⿏ⱘϡৠDŽ30 ㄀ϝゴय़࡯ᇍAFe2As2(A=CaǃSrǃBa)᱊ԧ㒧ᵘঞ⬉ᄤ㒧ᵘⱘᕅડ0.6BaFe1.20.4As0.21.1Ba(e)Fe,As(e)-0.81.0-1.00.90510152025P(Gpa)೒3-13໪य़ϢBaǃFeǃAsϝ⾡ܗ㋴ᕫ༅⬉ᄤ᭄Ⳃⱘ݇㋏ˈᎺ䖍㒉䕈ᇍᑨFe੠Asˈে䖍㒉䕈ᇍᑨBaˈℷؐ㸼⼎༅⬉ᄤˈ䋳ؐ㸼⼎ᕫ⬉ᄤTotal25200GpaFe-3d15As-4p1050201513Gpa10PDOS502018Gpa151050-6-4-2024E-E(eV)F೒3-14ϡৠय़࡯ϟˈBaFe2As2ⱘᘏᗕᆚᑺϢFeⱘ3d⬉ᄤⱘᗕᆚᑺ31 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛᥹ϟᴹˈ៥Ӏߚᵤњय़࡯ᇍBaFe2As2ⱘ䞥ሲᗻ੠Feⱘd⬉ᄤߚᏗⱘᕅડDŽབ೒3-14᠔⼎ˈⳌবৢBaFe2As2೼䌍㉇㛑㑻໘ⱘ⬉ᄤ㛑ᗕᆚᑺ๲ࡴњˈᑊϨ๲ࡴⱘ⬉ᄤЏ㽕⬅Feⱘ3d⬉ᄤ䋵⤂ˈ䖭䇈ᯢय़࡯ϟBaFe2As2ⱘ䞥ሲᗻ๲ࡴˈᇐ⬉ᗻ๲ᔎDŽ㒧ᵘⳌবথ⫳ᯊˈBaFe2As2⬅ℷѸⳌ䕀বЎಯᮍⳌˈࠡ䴶ᇍCaFe2As2੠SrFe2As2ⱘ㾷䞞ˈৠḋ䗖⫼ѢBaFe2As2ˈབ೒3-15᠔⼎ˈⳌবৢˈ⬅Ѣ㛑㑻Ⳍᇍԡ㕂থ⫳ব࣪ˈ㞾ᮟ৥Ϟ੠৥ϟⱘFeⱘ3d⬉ᄤ᭄ⳂⳌৠˈ↣Ͼd䔼䘧ⱘ㞾ᮟ≵᳝࡜㺖ˈᑊᅠܼᢉ⍜ˈ䖭ᯊFeⱘሔඳ⺕ⶽবЎ䳊ˈBaFe2As2বЎ乎⺕ᗻDŽৠᯊFeⱘ3d⬉ᄤ䚼ߚথ⫳⾏ඳ࣪ˈॳᴹᵘ៤Feⱘሔඳ⺕ⶽⱘ3d⬉ᄤ䕀বЎ㞾⬅Ӵᇐⱘ⬉ᄤˈ಴ℸFeⱘ⺕ⶽ⍜༅ⱘৠᯊˈBaFe2As2[32,33]ⱘ䞥ሲᗻ๲ࡴˈᑊϨЏ㽕⬅3d⬉ᄤ䋵⤂DŽ30GPaFe-dxz0Fe-dxyFe-dyz-3226Fe-dx-y230GPaFe-dz0-3313GPaPDOS0-3213GPa0-2-6-4-2024E-EF೒3-15ϡৠय़࡯ϟBaFe2As2ЁFeⱘd䔼䘧ᗕᆚᑺ೒3.5ᴀゴᇣ㒧ᴀゴЏ㽕ߚᵤњय़࡯ᇍ݋᳝ⳌৠThCr2Si2㒧ᵘⱘAFe2As2(A=CaǃSrǃBa)ⱘ᱊ԧ㒧ᵘ੠⬉ᄤ㒧ᵘⱘᕅડDŽय़࡯԰⫼ϟ݋᳝ড䪕⺕㒧ᵘⱘAFe2As2(A=CaǃSrǃBa)ߚ߿೼32 ㄀ϝゴय़࡯ᇍAFe2As2(A=CaǃSrǃBa)᱊ԧ㒧ᵘঞ⬉ᄤ㒧ᵘⱘᕅડ2.8GPaǃ8GPa੠13Gap໘থ⫳᱊ԧ㒧ᵘⳌবˈ⬅ℷѸⳌ䕀বЎ乎⺕ಯᮍⳌˈৠᯊFeⱘሔඳ⺕ⶽবЎ䳊ˈ䞥ሲᗻഛ๲ࡴˈ䖭ϔ㋏߫ব࣪⡍ᕕ䛑ϢFeⱘ3d⬉ᄤᆚߛⳌ݇ˈय़࡯԰⫼ϟˈ㞾ᮟ৥Ϟ੠৥ϟⱘFeⱘ3d᭄ⳂবᕫᅠܼⳌৠˈ↣Ͼ䔼䘧Ϟ㞾ᮟᅠܼᢉ⍜ˈ≵᳝থ⫳࡜㺖ˈՓAFe2As2(A=CaǃSrǃBa)ⱘ⺕ⶽ⍜༅DŽFeⱘ䚼ߚ3d⬉ᄤথ⫳⾏ඳ࣪ˈ䞥ሲᗻ๲ࡴˈFeⱘ⺕ⶽϢAFe2As2(A=CaǃSrǃBa)ⱘ䞥ሲᗻᄬ೼ᯢᰒⱘゲѝ݇㋏DŽ঺ϔᮍ䴶ˈय़࡯ᡥࠊњAFe2As2(A=CaǃSrǃBa)Ё⬉㥋೼৘ܗ㋴П䯈ⱘ䕀⿏ˈॳᴹᴳ㓮೼As਼ೈⱘ⬉ᄤ䞡ᮄಲFe਼ೈˈAFe2As2(A=CaǃSrǃBa)ⱘ⺕ⶽᇍ᱊Ḑᐌ᭄aˈb↨䕗ᬣᛳˈ⬉㥋䕀⿏ᇍ᱊Ḑᐌ᭄c↨䕗ᬣᛳDŽ33 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛㄀ಯゴय़࡯ᇍBaMn2X2(X=AsǃP)㒧ᵘⱘᕅડ[46,73]BaMn2P2ϢBaMn2As2݋᳝ⳌৠⱘThCr2Si2ൟ᱊ԧ㒧ᵘ੠⺕㒧ᵘˈᅲ偠Ϟˈᇍ[46]BaMn2As2ࡴय़থ⦄ˈ೼5.8GPaᯊথ⫳䞥ሲ࣪ˈᑊϨ⧚䆎乘㿔ৃҹ䍙ᇐˈ⬅Ѣᅲ偠Ϟᴵӊⱘ䰤ࠊᇍBaMn2As2᠔ࡴय़࡯䛑↨䕗Ԣˈᴀゴ៥ӀᇚᇍBaMn2As2ࡴ᳈催ⱘय़࡯ˈᴹⷨお݊㒧ᵘব࣪ᗻ䋼DŽ঺໪ˈ⦄೼ᇍBaMn2P2ⱘࡴय़ⷨお߭޴Т≵᳝ˈ಴ℸᴀゴ៥ӀᇚᇍBaMn2As2੠BaMn2P2䖯㸠ࡴय़ⷨおDŽⷨおথ⦄ˈᔧय़࡯๲ࡴࠄ8GPaᎺেᯊˈ[46]BaMn2As2ᏺ䱭Ў䳊ˈ䇈ᯢय़࡯ϟBaMn2As2ৃҹ䞥ሲ࣪ˈ䖭Ϣᅲ偠ヺড়ⱘ↨䕗དDŽ䱣य़࡯㒻㓁๲ࡴˈBaMn2As2䌍㉇㛑㑻໘ⱘ⬉ᄤᗕᆚᑺ᳝᠔๲ࡴˈԚᰃ๲ࡴ㓧᜶DŽᔧय़࡯๲ࡴࠄ59GPaᯊˈBaMn2As2ⱘa䕈さ✊๲ࡴˈc䕈থ⫳ภ㓽ˈBaMn2As2থ⫳㒧ᵘⳌবˈ⬅ಯᮍⳌবЎ¯ภ㓽ಯᮍⳌāˈৠᯊMnⱘሔඳ⺕ⶽさ✊ޣᇥˈԚᰃ೼Ⳍব⚍໘ሔඳ⺕ⶽᑊϡЎ䳊ˈ䖭ϢBaFe2As2ᰃϡৠⱘˈৠᯊˈ䌍㉇㛑㑻໘ⱘᗕᆚᑺ䖙䗳๲ࡴˈ䞥ሲᗻᕫࠄᕜ໻ᦤछˈᑊϨ䌍㉇㛑㑻໘ⱘ⬉ᄤЏ㽕⬅Mnⱘ3d⬉ᄤ䋵⤂ˈ៥Ӏ᥼⌟ˈࠡ䴶ᇍAFe2As2(A=CaǃSrǃBa)䞥ሲᗻ๲ࡴⱘ㾷䞞䗖⫼ѢBaMn2X2(X=AsǃP)ˈMnⱘሔඳ⺕ⶽϢBaMn2As2ⱘ䞥ሲᗻᆚߛⳌ݇ˈ⬅Ѣᵘ៤Mnሔඳ⺕ⶽⱘ3d⬉ᄤ೼य़࡯ϟথ⫳Ꮅ␌࣪ˈ಴ℸMnⱘሔඳ⺕ⶽޣᇣⱘৠᯊˈ䞥ሲᗻ䖙䗳๲ࡴDŽᇍBaMn2P2य़࡯ϟⱘⷨお㸼ᯢˈᔧ໪य़๲ࡴࠄ7.5GPaᎺেᯊˈBaMn2P2ⱘᏺ䱭Ў䳊ˈ䇈ᯢय़࡯ϟBaMn2P2гৃҹ䞥ሲ࣪ˈ䱣ⴔय़࡯㒻㓁๲ࡴˈBaMn2P2䌍㉇㛑㑻໘ⱘ⬉ᄤᗕᆚᑺ᳝᠔๲ࡴˈԚ๲ࡴ↨䕗㓧᜶DŽᔧय़࡯๲ࡴࠄ41GPaᎺেᯊˈBaMn2P2ⱘa䕈さ✊๲ࡴˈc䕈ภ㓽ˈय़࡯೼41GPaᎺেᯊˈBaMn2P2⬅ᐌय़ϟⱘಯᮍⳌˈ䕀বЎc䕈ภ㓽ⱘ¯ภ㓽ಯᮍⳌāDŽⳌবПࠡˈ䱣य़࡯ⱘ๲ࡴˈ䌍㉇㛑㑻⬉ᄤᆚᑺ๲ࡴ㓧᜶ˈⳌবПৢˈ䌍㉇㛑㑻⬉ᄤᆚᑺ䖙䗳ᦤछˈᑊϨ䖭䚼ߚ⬉ᄤЏ㽕ᰃMnⱘ3d⬉ᄤ䋵⤂DŽ೼ᭈϾय़࡯㣗ೈݙˈMnⱘሔඳ⺕ⶽ䱣य़࡯๲ࡴ㗠ޣᇥˈᑊ೼㒧ᵘⳌব⚍໘さ✊ޣᇣˈ䖭ѯ⡍ᕕϢBaMn2As2䴲ᐌ㉏ԐDŽ៥Ӏ䅸ЎˈMnⱘሔඳ⺕ⶽৠḋϢBaMn2P2ⱘ䞥ሲᗻᆚߛⳌ݇ˈгᰃ⬅Ѣᵘ៤Mnሔඳ⺕ⶽⱘ3d⬉ᄤ೼य़࡯ϟথ⫳Ꮅ␌࣪ˈ಴ℸMnⱘሔඳ⺕ⶽޣᇣⱘৠᯊˈ䞥ሲᗻ䖙䗳๲ࡴDŽ4.1䅵ㅫখ᭄ⱘ䗝ᢽᴀゴ䅵ㅫЁˈ៥Ӏ䗝ᢽњ෎ѢDFT˄DensityFunctionalTheory˅ⱘVASP˄Viennaab[69,70]initioSimulationPacka˅ଚϮ䕃ӊࣙDŽ䞚⫼ᡩᕅ㓔ࡴᑇ䴶⊶PAW˄ProjectorAugmentedWave˅䌱࢓ⱘᮍ⊩ሩᓔ⬉ᄤ⊶ߑ᭄ˈ⬉ᄤП䯈ⱘѸᤶ݇㘨ߑ᭄䗝ᢽᑓНẃᑺ䖥ԐGGAˈ34 ㄀ಯゴय़࡯ᇍBaMn2X2(X=AsǃP)㒧ᵘⱘᕅડ[53]PBE˄PerdewBurkeErnzerh˅DŽᇍBaMn2As2੠BaMn2P2ˈ៥Ӏ䞛⫼DFT+Uᴹ䅵ㅫᏺ䱭ˈ䗮䖛⌟䆩ˈ᳝ᬜⱘᑧҥ԰⫼࢓U㑺Ў1.5eVᯊ↨䕗ড়䗖ˈ⬉ᄤ⊶ߑ᭄ⱘ៾ᮁ㛑Ў500eVˈ䞚⫼Monkhorst-Packᮍ⊩᠟ࡼ⫳៤K⚍ˈK⚍㔥Ḑ䗝পЎ9Ü9Ü5ˈ䞛⫼ϔ䰊Methfessel-Paxtonᮍ⊩⹂ᅮ⬉ᄤⱘ䚼ߚऴ᥂᭄ˈ催ᮃሩᆑЎ0.18eVDŽ⬉ᄤ㞾⌑ⱘᬊᬯᷛᷛޚᰃ10-6eVˈॳᄤП䯈԰⫼࡯ⱘᬊᬯᷛޚᰃ0.01eV/ADŽ4.2य़࡯ᇍBaMn2As2㒧ᵘⱘᕅડ4.2.1य़࡯ᇍBaMn2As2᱊ԧ㒧ᵘⱘᕅડ៥Ӏ佪ܜⷨおय़࡯ᇍBaMn2As2᱊ԧ㒧ᵘⱘᕅડˈҢᐌय़ᓔྟˈࡴय़ℹ䭓Ў3GPaˈЎњ㦋ᕫ↨䕗㊒⹂ⱘⳌবय़࡯ؐˈ៥Ӏ೼᱊Ḑᐌ᭄さব⚍䰘䖥ޣᇣࡴय़ℹ䭓Ў1GPaDŽ᱊Ḑᐌ᭄さবПࠡˈBaMn2P2᱊Ḑᐌ᭄ऩ䇗ഛࣔഄޣᇥˈᔧ໪य़Ў59GPaᯊˈa䕈さ✊6.214a6.1c6.0125.95.810c(Å)a(Å)5.75.685.55.465.3-1001020304050607080P(GPa)೒4–1BaMn2As2᱊Ḑᐌ᭄Ϣ໪य़࡯ⱘ᭄䞣݇㋏๲ࡴˈ๲ࡴ䞣໻㑺Ў2.1%ˈc䕈ޣᇥ䞣໻㑺ᰃ5.5%ˈབ೒4-1᠔⼎DŽ᥹ϟᴹˈ៥Ӏ䅵ㅫњ㸼ᕕಯᮍⳌ⡍ᕕⱘখ᭄ಯᮍᑺa/cⱘؐϢय़࡯ⱘձ䌪݇㋏DŽ䗮䖛Ⳉ㒓ᢳড়c/aϢय़࡯[42]ⱘ݇㋏থ⦄ˈ೼᱊Ḑᐌ᭄থ⫳さবᯊˈಯᮍᑺc/aথ⫳さবˈབ೒4-2a˅᠔⼎ˈ៥Ӏ⫼Ⳉ㒓ᢳড়থ⦄ˈ59GPaᡞ㒓↉ߚ៤ϸ䚼ߚˈϔ㠀ᴹ䇈ˈϔᴵⳈ㒓ҷ㸼ϔϾⳌˈৃҹ35 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛[70]ⳟߎ59GPaҹৢˈBaMn2As2ⱘಯᮍᑺޣᇣDŽᢳড়Birch-Murnaghanϝ䰊⢊ᗕᮍ⿟˖33»º75½»2ºP=B00…»()V/V33-V/V()0®¾1+()B-4Å…()V/V03-1»(4-1)24¬¼¯¿¬¼߽⫼4-1ᓣᢳড়ᕫࠄ೒4-2b˅ˈᢳড়ࠄᕫⱘP-V⢊ᗕᮍ⿟೼59GPa໘ϡ䖲㓁ˈᢳড়খ᭄㾕㸼4-1ˈᐌय़ϟⱘಯᮍⳌ៥Ӏ⫼T˄Tetragonal˅㸼⼎ˈc䕈ภ㓽ⱘಯᮍⳌ៥Ӏ⫼CT˄CollapsedTetragonal˅㸼⼎ˈTⳌⱘԧ⿃ᔍᗻ῵䞣B0=40.5GPaˈCTⳌⱘԧ⿃ᔍᗻ῵䞣B0Ў57.4GPaˈ಴ℸˈ៥Ӏ䅸ЎBaMn2As2೼59GPaᯊᏆ㒣থ⫳㒧ᵘⳌবˈབ೒4-2᠔⼎ˈ៥Ӏ⫼㰮㒓䱨ᓔϡৠⱘⳌˈᑊᷛ⊼T੠CTˈৢ䴶ⱘBaMn2P2ҹঞ㄀ϗゴⱘXCr2As2˄X=CaǃSrǃBa˅៥Ӏ䛑⫼T੠CTߚ߿㸼⼎ಯᮍⳌ੠ภ㓽ಯᮍⳌDŽ㸼4-1ᢳড়BaMn2As2⢊ᗕᮍ⿟ಯᮍⳌ˄T˅੠ภ㓽ಯᮍⳌ˄CT˅ⱘখ᭄3ᐌय़ϟԧ⿃V0˄A˅ԧᔍ῵䞣B0˄GPa˅T(0>>>0;0;0;0;11334466CC->+->0;CCC20;1112113313(6-1)24CCC+->0;113313䅵ㅫᕫࠄᔍᗻᐌ᭄Пৢˈ៥Ӏḍ᥂㄀Ѡゴⱘ䅵ㅫ݀ᓣ˄2-23˅㟇˄2-27˅䅵ㅫњXCr2As2(X=CaǃSrǃBa)ⱘԧ⿃ᔍᗻ῵䞣ˈ࠾ߛ῵䞣ˈ㾕㸼6-4DŽ㸼6-4䅵ㅫᕫࠄⱘXCr2As2(X=CaǃSrǃBa)໮᱊࡯ᄺᐌ᭄ˈऩԡᰃ˖GPaBVBRGVGRBHGHBH/GHCaCr2As263.163.120.819.563.120.23.12SrCr2As259.659.625.323.659.624.42.44BaCr2As251.749.622.720.150.621.42.36ḍ᥂Pughޚ߭ˈབᵰBH/GH<2ˈ㸼⼎䆹ᴤ᭭ᰃ㛚ᗻⱘˈBH/GH>2㸼⼎ˈ䆹ᴤ᭭ᰃ[60,63-65]䶻ᗻⱘˈϨؐ䍞໻ᓊሩᗻ䍞དDŽXCr2As2(X=CaǃSrǃBa)ϝ⾡ᴤ᭭ⱘBH/GH>2ˈ䇈ᯢ䖭ϝ⾡ᴤ᭭䛑݋᳝ᕜདⱘᓊሩᗻˈ݊ᓊሩᗻ໻ᇣৃᣝCaCr2As2ǃSrCr2As2ǃBaCr2As2ᥦ߫DŽ55 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛6.4य़࡯ᇍXCr2As2(X=CaǃSrǃBa)᱊ԧ㒧ᵘⱘᕅડ6.4.1य़࡯ᇍCaCr2As2᱊ԧ㒧ᵘⱘᕅડ⹂ᅮњ〇ᅮⱘ⺕㒧ᵘ੠᱊ԧ㒧ᵘПৢˈ៥ӀᇍCaCr2As2䖯㸠њࡴय़ⷨおˈಯᮍⳌCaCr2As2ⱘ᱊Ḑᐌ᭄䱣य़࡯ⱘব࣪བ೒6-1᠔⼎ˈ㑺೼16GPaᯊˈa䕈さ✊๲ࡴˈ๲䞣㑺Ў2.0%ˈc䕈さ✊ޣᇥˈޣᇥ䞣㑺Ў5.3%DŽ೒6-2ᰃCrⱘሔඳ⺕ⶽ䱣य़࡯ⱘব࣪݇㋏೒ˈৃҹⳟߎˈय़࡯ᡥࠊњCrⱘ⺕ⶽˈ೼᱊Ḑᐌ᭄さবⱘഄᮍˈ⺕ⶽߎ⦄ϡ䖲㓁ˈ៥Ӏ⣰ᛇ䖭Ͼഄᮍৃ㛑থ⫳њ㒧ᵘⳌবDŽ᥹ⴔ៥Ӏ䅵ㅫњಯᮍᑺc/aⱘؐ䱣य़࡯ব࣪ⱘ᭄䞣݇㋏೒ˈབ೒6-3a˅᠔⼎ˈᡞϡ䖲㓁ⱘϸ䚼ߚߚ߿⫼Ⳉ㒓ᢳড়ˈϔ㠀ᴹ䇈ˈϔᴵⳈ[72]㒓㸼⼎ϔⳌˈ៥Ӏ䖬ᢳড়њϝ䰊Birch-Murnaghan⢊ᗕᮍ⿟ˈ㾕㄀ಯゴ݀ᓣ˄4-1˅DŽབ೒6-3b˅᠔⼎ˈ⢊ᗕᮍ⿟೼䆹⚍໘ߎ⦄ϡ䖲㓁ˈ಴Ўc䕈থ⫳ภ㓽ˈCaCr2As25.7a5.6c125.5115.4c(Å)a(Å)5.3105.295.10510152025303540P(GPa)೒6-1CaCr2As2᱊Ḑᐌ᭄aˈc䱣य़࡯ⱘব࣪݇㋏56 ㄀݁ゴXCr2As2(X=CaǃSrǃBa)࡯ᄺᗻ㛑ⱘⷨお)2.6Bμ2.42.22.01.81.61.41.2Crlocalmagneticmoment(0510152025303540P(GPa)೒6-2CaCr2As2ЁCrⱘሔඳ⺕ⶽ䱣य़࡯ব࣪݇㋏⬅催ಯᮍᑺⱘಯᮍⳌT˄tetragonalphase˅ˈ䕀বЎԢಯᮍᑺⱘಯᮍⳌCT(Collapsedtetragonalphase)ˈᢳড়খ᭄㾕㸼6-5ˈЎњᮍᇍ↨ˈ៥ӀᡞXCr2As2(X=CaǃSrǃBa)ⱘᢳড়খ᭄ܼ䛑ᬒࠄᴀゴ᳿ⱘ㸼6-5DŽᐌय़ϟⱘCaCr2As2ԧ⿃ᔍᗻ῵䞣B0=46.5GPaˈภ㓽Пৢⱘԧ⿃ᔍᗻ῵䞣B0=73.9GPaˈϸϾϡৠⱘԧ⿃ᔍᗻ῵䞣ˈࡴϞࠡ䴶ⱘ᱊Ḑᐌ᭄ব࣪੠ಯᮍᑺব࣪⡍ᕕˈ៥Ӏ䅸Ў㑺16GPaᯊCaCr2As2Ꮖ㒣থ⫳㒧ᵘⳌবˈ⬅ಯᮍⳌ䕀বЎ¯ภ㓽ಯᮍⳌāDŽ3802.30DataData2.25Fit360FitT2.20T340c/a2.153202.10CTVolume/A^3300CT2.052.00a)280b)05101520253035402600510152025303540P/GpaP/Gpa೒6-3a)CaCr2As2ಯᮍᑺc/aϢय़࡯ⱘ݇㋏ˈb)CaCr2As2⢊ᗕᮍ⿟57 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛6.4.2य़࡯ᇍSrCr2As2᱊ԧ㒧ᵘⱘᕅડ5.8a135.7c5.6125.511c(Å)a(Å)5.4105.395.25.18010203040P(GPa)೒6-4SrCr2As2᱊Ḑᐌ᭄aˈc䱣य़࡯ⱘব࣪݇㋏೒བ೒6-4ᰃSrCr2As2ⱘ᱊Ḑᐌ᭄a੠c䱣य़࡯ⱘব࣪݇㋏೒ˈय़࡯೼32GPaᯊ᱊Ḑᐌ᭄থ⫳њさবˈ݊Ёa䕈๲ࡴњ3.7%ˈc䕈㓽ⷁњ8.8%DŽ೒6-5ᰃCaCr2As2ЁCrⱘሔඳ⺕ⶽ䱣य़࡯ব࣪݇㋏ˈय़࡯ᡥࠊњCrⱘሔඳ⺕ⶽˈ೼᱊Ḑᐌ᭄থ⫳さবᯊˈCrⱘሔඳ⺕ⶽথ⫳さবDŽ)μB2.62.42.22.01.81.61.4Crlocalmagneticmoment(010203040P(GPa)೒6-5SrCr2As2ЁCrⱘሔඳ⺕ⶽ䱣य़࡯ব࣪݇㋏᥹ϟᴹ៥Ӏ䅵ㅫњಯᮍᑺc/a䱣य़࡯ⱘব࣪݇㋏ˈᑊᢳড়њSrCr2As2ⱘ⢊ᗕᮍ⿟ˈབ೒58 ㄀݁ゴXCr2As2(X=CaǃSrǃBa)࡯ᄺᗻ㛑ⱘⷨお[70]6-6a˅੠b˅᠔⼎ˈ᱊Ḑᐌ᭄さবⱘഄᮍಯᮍᑺc/aϡ䖲㓁ˈৠᯊ⢊ᗕᮍ⿟гϡ䖲㓁DŽ2.4DataDataFit400Fit2.3T380360T2.2340c/a2.1320CTCTVolume/A^33002.0a)280b)010203040010203040P/GpaP/Gpa೒6-6a)SrCr2As2ಯᮍᑺc/aϢय़࡯ⱘ݇㋏ˈb)SrCr2As2⢊ᗕᮍ⿟⢊ᗕᮍ⿟ᢳড়খ᭄㾕㸼6-5ˈᐌय़ϟⱘSrCr2As2ⱘԧ⿃ᔍᗻ῵䞣B0=52.3GPaˈ32GPaҹৢⱘԧ⿃ᔍᗻ῵䞣B0=79.3GPaˈϸϾϡৠⱘԧ⿃ᔍᗻ῵䞣ˈ㒧ড়ࠡ䴶ⱘ᱊Ḑᐌ᭄ব࣪੠ಯᮍᑺব࣪݇㋏೒ˈ៥Ӏ䅸Ў㑺32GPaᯊSrCr2As2থ⫳њ㒧ᵘⳌবˈ⬅ಯᮍⳌ䕀বЎc䕈ภ㓽ⱘ¯ภ㓽ಯᮍⳌāDŽ6.4.3य़࡯ᇍBaCr2As2᱊ԧ㒧ᵘⱘᕅડ6.0a13.65.8c13.45.613.2a(Å)5.4c(Å)13.05.212.85.012.6051015202530P(GPa)೒6-7BaCr2As2᱊Ḑᐌ᭄aˈc䱣य़࡯ⱘব࣪݇㋏೒៥Ӏⷨおњय़࡯ᇍBaCr2As2㒧ᵘব࣪ⱘᕅડˈབ೒6-7ᰃBaCr2As2ⱘ᱊Ḑᐌ᭄a59 ढफ⧚Ꮉ໻ᄺ⸩຿ᄺԡ䆎᭛੠c䱣य़࡯ⱘব࣪݇㋏೒ˈय़࡯೼24GPaᎺেᯊˈ᱊Ḑᐌ᭄থ⫳њさবˈ݊Ёaޣᇥ)3.0Bμ2.52.01.51.00.5Crlocalmagneticmoment(051015202530P(GPa)೒6-8ᰃBaCr2As2ЁCrⱘሔඳ⺕ⶽ䱣य़࡯ব࣪݇㋏њ1.9%ˈc䕈๲ࡴ2.4%ˈ䇈ᯢa䕈ภ㓽њˈ䖭Ͼব࣪䍟࢓ϢCaCr2As2੠SrCr2As2ᰃⳌডⱘˈҢϝ⾡ᴤ᭭ⱘᔍᗻᐌ᭄ᴹⳟˈBaCr2As2ⱘc䕈ᮍ৥ᔍᗻᐌ᭄ᇣѢaᮍ৥ⱘᔍᗻᐌ᭄ˈ䇈ᯢa䕈↨c䕈᳈ᆍᯧय़㓽ˈ݋ԧⱘॳ಴䖬䳔䗮䖛࣪ᄺ䬂ߚᵤᴹ䇈ᯢDŽ೒6-8ᰃBaCr2As2ЁCrⱘሔඳ⺕ⶽ䱣य़࡯ব࣪݇㋏ˈय़࡯ᡥࠊњCrⱘሔඳ⺕ⶽˈ೼᱊Ḑᐌ᭄থ⫳さবᯊˈCrⱘሔඳ⺕ⶽさ✊ޣᇥDŽ2.75DataData440Fit2.70FitT2.65420CT2.60400c/a2.55380T/Cell)32.50360CTV(A2.453402.40a)320b)051015202530051015202530P/GpaP(Gpa)೒6-9a)BaCr2As2ಯᮍᑺc/aϢय़࡯ⱘ݇㋏ˈb)BaCr2As2⢊ᗕᮍ⿟៥Ӏৠḋ䅵ㅫњBaCr2As2ⱘಯᮍᑺc/aⱘؐˈথ⦄೼㑺24GPaᯊˈBaCr2As2ⱘಯᮍ[72]ᑺߎ⦄䏇বˈབ೒6-9a)᠔⼎ˈᢳড়⢊ᗕᮍ⿟থ⦄೼䆹⚍໘ϡ䖲㓁ˈBaCr2As2⢊ᗕᮍ⿟ᢳড়খ᭄㾕㸼6-5ˈᐌय़ϟBaCr2As2ⱘԧ⿃ᔍᗻ῵䞣B0=45.6GPaˈ24GPaҹৢ60 ㄀݁ゴXCr2As2(X=CaǃSrǃBa)࡯ᄺᗻ㛑ⱘⷨおB0=60.7GPaˈ㒧ড়Ϟ䴶ⱘ᱊Ḑᐌ᭄ব࣪੠ಯᮍᑺব࣪⡍ᕕˈ៥Ӏ䅸ЎBaCr2As2Ꮖ㒣থ⫳㒧ᵘⳌবˈ⬅ᐌय़ϟⱘಯᮍⳌ䕀বЎa䕈ภ㓽ˈc䕈Ԍ䭓ⱘ¯ภ㓽ಯᮍⳌāDŽ㸼6-5ᢳড়XCr2As2(X=CaǃSrǃBa)⢊ᗕᮍ⿟ಯᮍⳌ˄T˅੠ภ㓽ಯᮍⳌ˄CT˅ⱘখ᭄3य़࡯㣗ೈ˄GPa˅ᐌय़ϟԧ⿃V0˄Å˅ԧᔍ῵䞣B0˄GPa˅CaCr2As2T(0