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
收藏
页码：387 / 396
页数：10
相关论文
共 50 条
  • [41] First-principles study of electronic structures of graphene on Y2O3
    Kaneko, Tomoaki
    Ohno, Takahisa
    JAPANESE JOURNAL OF APPLIED PHYSICS, 2016, 55 (06)
  • [42] A first-principles study of electronic structures and magnetism for a Mn2As(001) surface
    Jin, Y. J.
    Lee, J. I.
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2007, 244 (12): : 4419 - 4422
  • [43] First-principles study of electronic and geometrical structures of semiconducting β-FeSi2 with doping
    Pan, Z. J.
    Zhang, L. T.
    Wu, J. S.
    MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, 2006, 131 (1-3): : 121 - 126
  • [44] Electronic structure and magnetism of Eu-doped GaN: first-principles study based on LDA+U
    Goumri-Said, S.
    Kanoun, M. B.
    JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2008, 41 (03)
  • [45] First-principles study on the electronic structures of Gd pnictides
    Tao, XM
    Tan, MQ
    Ye, GX
    ACTA PHYSICA SINICA, 2000, 49 (05) : 943 - 948
  • [46] First-principles study on the electronic structures of Gd pnictides
    Tao, Xiang-Ming
    Tan, Ming-Qiu
    Ye, Gao-Xiang
    Wuli Xuebao/Acta Physica Sinica, 2000, 49 (05): : 947 - 948
  • [47] First-principles study on electronic structures of protein nanotubes
    Fukasaku, K
    Takeda, K
    Shiraishi, K
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1998, 67 (11) : 3751 - 3760
  • [48] The electronic and mechanical properties of (U, Th)O2 compounds: a first-principles study
    Zhu, Jianguo
    Shi, Diwei
    RSC ADVANCES, 2023, 13 (11) : 7206 - 7211
  • [49] Proximity-induced superconductivity in ferromagnetic Gd layers on Nb from a first-principles LDA plus U study
    Park, Kyungwha
    Oroszlany, Laszlo
    Szunyogh, Laszlo
    Ujfalussy, Balazs
    PHYSICAL REVIEW B, 2024, 110 (17)
  • [50] Structural and electronic properties of ZnO: A first-principles density-functional theory study within LDA(GGA) and LDA(GGA)+U methods
    Jafarova, V.N.
    Orudzhev, G.S.
    Solid State Communications, 2021, 325
12345