典型文献
Electronic structure of the rare-earth superstoichiometric dihydride GdH2.25
文献摘要：
With the WIEN2k simulation code,ab initio calculations of electronic structure and of equilibrium properties for the superstoichiometric rare-earth dihydride GdH2.25 using the full-potential linearized augmented plane-wave(FP-LAPW)method within density functional theory(DFT)in generalized gradient approximation(GGA)were performed.The lattice parameter,bulk mod-ulus,pressure derivative,density of states(DOS)and energy band structures were determined.The GGA-opti-mized lattice parameter agrees much better with the experimental findings than the local density approximation(LDA)one.The non-negligible electronic DOS at Fermi level confirms that GdH2.25 has a metallic character.The Fermi energy(EF)falls at a level where most of the states are rare-earth 5d conduction states while negligible con-tributions of both interstitial(tetrahedral and octahedral)H s states are observed near EF.It is found that hybridization exists between s electronic orbital of both interstitial H atoms and d electronic orbitals of Gd.
文献关键词：
中图分类号：
作者姓名：
Zahia Ayat;Aomar Boukraa;Abdelouahab Ouahab;Bahmed Daoudi
作者机构：
Fac.Des Mathématiques et des Sciences de la Matière,Lab.Développement des énergies nouvelles et renouvelables dans les zones arides et sahariennes,University of Ouargla,30000 Ouargla,Algeria;Département des Sciences de la Matière,Faculté des Sciences Exactes et des Sciences de la Nature et de la Vie,Université Mohamed Khider Biskra,07000 Biskra,Algeria
文献出处：
引用格式：
[1]Zahia Ayat;Aomar Boukraa;Abdelouahab Ouahab;Bahmed Daoudi-.Electronic structure of the rare-earth superstoichiometric dihydride GdH2.25)[J].稀有金属（英文版）,2022(08):2794-2799
A类：
superstoichiometric,GdH2,WIEN2k,LAPW
B类：
Electronic,rare,earth,dihydride,With,simulation,code,ab,initio,calculations,electronic,equilibrium,properties,using,full,potential,linearized,augmented,plane,wave,FP,method,within,density,functional,theory,DFT,generalized,gradient,approximation,GGA,were,performed,lattice,parameter,bulk,mod,ulus,pressure,derivative,states,DOS,energy,band,structures,determined,opti,mized,agrees,much,better,experimental,findings,than,local,LDA,one,negligible,Fermi,level,confirms,that,has,metallic,character,EF,falls,where,most,5d,conduction,while,tributions,both,interstitial,tetrahedral,octahedral,observed,It,found,hybridization,exists,between,atoms,orbitals
AB值：
0.583188
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