TY - JOUR
T1 - Band-filling effect on magnetic anisotropy using a Green's function method
AU - Ke, Liqin
AU - Van Schilfgaarde, Mark
PY - 2015/7/28
Y1 - 2015/7/28
N2 - We use an analytical model to describe the magnetocrystalline anisotropy energy (MAE) in solids as a function of band filling. The MAE is evaluated in second-order perturbation theory, which makes it possible to decompose the MAE into a sum of transitions between occupied and unoccupied pairs. The model enables us to characterize the MAE as a sum of contributions from different, often competing terms. The nitridometalates Li2[(Li1-xTx)N], with T= Mn, Fe, Co, Ni, provide a system where the model is very effective because atomiclike orbital characters are preserved and the decomposition is fairly clean. Model results are also compared against MAE evaluated directly from first-principles calculations for this system. Good qualitative agreement is found.
AB - We use an analytical model to describe the magnetocrystalline anisotropy energy (MAE) in solids as a function of band filling. The MAE is evaluated in second-order perturbation theory, which makes it possible to decompose the MAE into a sum of transitions between occupied and unoccupied pairs. The model enables us to characterize the MAE as a sum of contributions from different, often competing terms. The nitridometalates Li2[(Li1-xTx)N], with T= Mn, Fe, Co, Ni, provide a system where the model is very effective because atomiclike orbital characters are preserved and the decomposition is fairly clean. Model results are also compared against MAE evaluated directly from first-principles calculations for this system. Good qualitative agreement is found.
UR - http://www.scopus.com/inward/record.url?scp=84939505761&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.92.014423
DO - 10.1103/PhysRevB.92.014423
M3 - Article
AN - SCOPUS:84939505761
SN - 1098-0121
VL - 92
JO - Physical Review B (Condensed Matter and Materials Physics)
JF - Physical Review B (Condensed Matter and Materials Physics)
IS - 1
M1 - 014423
ER -