Spin dynamics in magnets: Equation of motion and finite temperature effects

被引:281
作者
Antropov, VP
Katsnelson, MI
Harmon, BN
vanSchilfgaarde, M
Kusnezov, D
机构
[1] SRI INT, MENLO PK, CA 94025 USA
[2] YALE UNIV, SLOANE PHYS LAB, CTR THEORET PHYS, NEW HAVEN, CT 06520 USA
关键词
D O I
10.1103/PhysRevB.54.1019
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
General equations of motion are introduced for the evaluation bf spin dynamics in magnetic materials. The theory uses the adiabatic separation oi diagonal and off-diagonal components of the spin density matrix: This adiabatic approach considers the orientation of the local magnetic moments to be slowly varying relative to, their magnitudes. The angles of the magnetization density are introduced as collective variables in density functional theory. The equations and technique can be simultaneously combined with those of first-principles molecular dynamics for the consistent treatment of spin-lattice interactions. Stochastic and deterministic approaches for treating finite temperature effects are introduced for such dynamics. The method is implemented within the local density approximation and applied to gamma-Fe, a frustrated system where we obtain additional low-energy magnetic configurations.
引用
收藏
页码:1019 / 1035
页数:17
相关论文
共 83 条
[21]  
Goodenough J. B., 1963, MAGNETISM CHEM BOND
[22]   SPIN BAGS AND QUASI-PARTICLES IN DOPED LA2CUO4 [J].
GRANT, JB ;
MCMAHAN, AK .
PHYSICAL REVIEW B, 1992, 46 (13) :8440-8455
[23]   LOCAL DENSITY-FUNCTIONAL THEORY OF FREQUENCY-DEPENDENT LINEAR RESPONSE [J].
GROSS, EKU ;
KOHN, W .
PHYSICAL REVIEW LETTERS, 1985, 55 (26) :2850-2852
[24]  
Gubanov V. A., 1992, MAGNETISM ELECT STRU
[25]   EXCHANGE AND CORRELATION IN ATOMS, MOLECULES, AND SOLIDS BY SPIN-DENSITY FUNCTIONAL FORMALISM [J].
GUNNARSSON, O ;
LUNDQVIST, BI .
PHYSICAL REVIEW B, 1976, 13 (10) :4274-4298
[26]   DENSITY FUNCTIONAL FORMALISM AT FINITE TEMPERATURES WITH SOME APPLICATIONS [J].
GUPTA, U ;
RAJAGOPAL, AK .
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1982, 87 (06) :259-311
[27]  
HARMON BN, IN PRESS CONDENSED M
[28]  
HASEGAWA H, 1980, PROG THEOR PHYS SUPP, V69, P41
[29]  
Hoover WG., 1991, Computational Statistical Mechanics
[30]  
Inomata A., 1992, PATH INTEGRALS COHER