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Volumn 78, Issue 17, 2008, Pages

Mechanism of phase transitions and electronic density of states in LaFeAsO1-xFx and SmFeAsO1-xFx from ab initio density functional calculations

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EID: 57349126218     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.172508     Document Type: Article
Times cited : (13)

References (37)
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    • It is well-known that approximate exchange-correlation functionals, such as PW91, can significantly underestimate the values of energetic characteristics. More reliable values of E1, E2, and E3, as well as those of Fe magnetic moments, could be, in principle, obtained by more accurate quantum-mechanical methods, which include exact exchange interaction and allow for coupling of different many-electron states. However, these methods become prohibitively expensive if the relaxation of a large supercell needs to be considered.
    • It is well-known that approximate exchange-correlation functionals, such as PW91, can significantly underestimate the values of energetic characteristics. More reliable values of E1, E2, and E3, as well as those of Fe magnetic moments, could be, in principle, obtained by more accurate quantum-mechanical methods, which include exact exchange interaction and allow for coupling of different many-electron states. However, these methods become prohibitively expensive if the relaxation of a large supercell needs to be considered.
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    • NAF2 (ε) in the T phase (not shown) and O phase differ slightly near εF in that NAF2 (εF) decreases and NAF2 (ε) elsewhere in the ∼0.2 eV vicinity of εF increases as a result of the T→O transition, which can be interpreted as the effect of the cooperative Jahn-Teller distortion. However, this effect is much smaller than the difference between NAF2 (ε) and NAF1 (ε).
    • NAF2 (ε) in the T phase (not shown) and O phase differ slightly near εF in that NAF2 (εF) decreases and NAF2 (ε) elsewhere in the ∼0.2 eV vicinity of εF increases as a result of the T→O transition, which can be interpreted as the effect of the cooperative Jahn-Teller distortion. However, this effect is much smaller than the difference between NAF2 (ε) and NAF1 (ε).
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.