Hyperfine interactions and electronic structures of BaFe2As2: a first-principles LDA plus U study

被引：3

作者：

Pang, Hua ^{[1
]}

Fang, Yang ^{[1
]}

Li, Fashen ^{[1
]}

机构：

[1] Lanzhou UniversityLanzhou, Dept Phys, Minist Educ, Key Lab Magnetism & Magnet Mat, Lanzhou 730000, Gansu, Peoples R China

来源：

HYPERFINE INTERACTIONS | 2011年 / 199卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

Hyperfine parameters; Electronic structures; First-principles calculation; LDA plus U method; BaFe2As2; parent; IRON-BASED SUPERCONDUCTORS;

D O I：

10.1007/s10751-011-0333-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The hyperfine parameters of hyperfine fields, electric field gradients and isomer shifts at the Fe site are investigated based on the first-principles calculations of the electronic structures using LDA (GGA)+U method in the low-temperature orthorhombic antiferromagnetic phase of undoped BaFe2As2. It is fond that the electric field gradient of Fe nucleus is highly related with the electronic structures close to the Fermi level. Though the addition of negative on-site Coulomb interaction to Fe-3d states improves the calculated magnetic moment of Fe atom and the hyperfine parameters of Fe nucleus when U = -0.1 Ry (-0.08 Ry) for GGA+U (LDA+U) method, a negative U correction does not capture the right physics of this system. The calculations prove the strong coupling between the magnetic, structural and electronic properties in antiferromagnetic BaFe2As2 parent.

引用

页码：387 / 396

页数：10

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