TY - JOUR
T1 - First-principles study for low-spin LaCoO3 with a structurally consistent Hubbard U
AU - Hsu, Han
AU - Umemoto, Koichiro
AU - Cococcioni, Matteo
AU - Wentzcovitch, Renata
PY - 2009/3/3
Y1 - 2009/3/3
N2 - In this paper, we use the local density approximation+Hubbard U method to calculate the structural and electronic properties of low-spin LaCoO3. The Hubbard U is obtained by first principles and consistent with each fully optimized atomic structure at different pressures. With structurally consistent U, the fully optimized atomic structure agrees with experimental data better than the calculations with fixed or vanishing U. A discussion on how the Hubbard U affects the electronic and atomic structures of LaCoO3 is also given.
AB - In this paper, we use the local density approximation+Hubbard U method to calculate the structural and electronic properties of low-spin LaCoO3. The Hubbard U is obtained by first principles and consistent with each fully optimized atomic structure at different pressures. With structurally consistent U, the fully optimized atomic structure agrees with experimental data better than the calculations with fixed or vanishing U. A discussion on how the Hubbard U affects the electronic and atomic structures of LaCoO3 is also given.
UR - http://www.scopus.com/inward/record.url?scp=65149092493&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.79.125124
DO - 10.1103/PhysRevB.79.125124
M3 - 期刊論文
AN - SCOPUS:65149092493
SN - 1098-0121
VL - 79
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 12
M1 - 125124
ER -