TY - JOUR
T1 - Electronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA+U calculations
AU - Nazir, Safdar
AU - Zhu, Zhiyong
AU - Pulikkotil, Jiji Thomas Joseph
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2011/3
Y1 - 2011/3
N2 - 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. © 2011 Elsevier B.V. All rights reserved.
AB - 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. © 2011 Elsevier B.V. All rights reserved.
UR - http://hdl.handle.net/10754/561723
UR - https://linkinghub.elsevier.com/retrieve/pii/S0375960111002398
UR - http://www.scopus.com/inward/record.url?scp=79952439863&partnerID=8YFLogxK
U2 - 10.1016/j.physleta.2011.02.041
DO - 10.1016/j.physleta.2011.02.041
M3 - Article
SN - 0375-9601
VL - 375
SP - 1481
EP - 1484
JO - Physics Letters A
JF - Physics Letters A
IS - 12
ER -