Electronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA plus U calculations

被引：5

作者：

Nazir, S. ^{[1
]}

Zhu, Z. Y. ^{[1
]}

Pulikkotil, J. J. ^{[1
]}

Schwingenschloegl, U. ^{[1
]}

机构：

[1] KAUST, PSE Div, Thuwal 239556900, Saudi Arabia

来源：

PHYSICS LETTERS A | 2011年 / 375卷 / 12期

关键词：

YBA2CU3O7/PRBA2CU3O7; INTERFACE; MAGNETORESISTANCE;

D O I：

10.1016/j.physleta.2011.02.041

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Density functional theory is used to study the structural, electronic, and magnetic properties of BaCoO2. Structural relaxation for different collinear magnetic configurations points to a remarkable magneto-elastic coupling in BaCoO2. Although we obtain several stable long range ordered magnetic structures, ferromagnetism is energetically favorable in the case of the LSDA method. In contrast, for the LSDA + U method antiferromagnetic ordering is found to be favorable. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：1481 / 1484

页数：4

共 50 条

[31] Different self-consistent electronic structures of PrBa2Cu3O7 from LSDA+U calculations
Ghanbarian, V.
Mohammadizadeh, M. R.
PHYSICAL REVIEW B, 2008, 78 (14):
[32] Covalent bonding in NiO: Evidence from a combined STM, LSDA plus U and EELS study
Castell, MR
Dudarev, SL
Botton, GA
Briggs, GAD
Sutton, AP
ELECTRON, 1998, : 299 - 305
[33] Electronic structure of cubic ErxGa1-xN using the LSDA+U approach
Lazreg, A.
Dridi, Z.
Benkabou, F.
Bouhafs, B.
PHYSICA B-CONDENSED MATTER, 2008, 403 (17) : 2702 - 2706
[34] First-principles study of electronic structure and magnetism of cubic Al1-xErxN using the LSDA plus U approach
Dridi, Z.
Lazreg, A.
Bouhafs, B.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2011, 323 (09) : 1174 - 1178
[35] Electronic and optical properties of HoNi5 and HoNi4Si: An LSDA plus U study
Maurya, Dinesh Kumar
Saini, Sapan Mohan
MODERN PHYSICS LETTERS B, 2019, 33 (29):
[36] Theory of relativistic photoemission for correlated magnetic alloys: LSDA plus DMFT study of the electronic structure of NixPd1-x
Braun, J.
Minar, J.
Matthes, F.
Schneider, C. M.
Ebert, H.
PHYSICAL REVIEW B, 2010, 82 (02):
[37] Electronic structure of magnetic molecules V15:: LSDA+U calculations, x-ray emissions, and photoelectron spectra -: art. no. 134408
Boukhvalov, DW
Kurmaev, EZ
Moewes, A
Zatsepin, DA
Cherkashenko, VM
Nemnonov, SN
Finkelstein, LD
Yarmoshenko, YM
Neumann, M
Dobrovitski, VV
Katsnelson, MI
Lichtenstein, AI
Harmon, BN
Kögerler, P
PHYSICAL REVIEW B, 2003, 67 (13):
[38] Electronic structure and magnetism of cubic Ga1-xEuxN and Al1-xEuxN using the LSDA plus U approach
Dridi, Z.
Lazreg, A.
Rozale, H.
Bouhafs, B.
COMPUTATIONAL MATERIALS SCIENCE, 2010, 48 (04) : 743 - 748
[39] Spin and orbital ordering of Nd1-xSrxMnO3 from LSDA+U calculations
Fujiwara, T
Korotin, M
PHYSICAL REVIEW B, 1999, 59 (15) : 9903 - 9910
[40] Structural, electronic and magnetic properties of FCC Ba2CoBO6 [B = Mo, W, Re, Os]: LSDA plus U plus SOC comparative investigation
Saad, M. Musa H. -E
COMPUTATIONAL MATERIALS SCIENCE, 2016, 111 : 481 - 488

← 1 2 3 4 5 →