Ab initio calculation of the Dzyaloshinskii–Moriya parameters: Spin–orbit GSO‐HF,DFT, and CI approaches |
| |
| Authors: | R Takeda S Yamanaka M Shoji K Yamaguchi |
| |
| Institution: | 1. Department of Chemistry, Graduate School of Science, Osaka University, 1‐1 Machikaneyama, Toyonaka, Osaka 560‐0043, JapanDepartment of Chemistry, Graduate School of Science, Osaka University, 1‐1 Machikaneyama, Toyonaka, Osaka 560‐0043, Japan;2. Department of Chemistry, Graduate School of Science, Osaka University, 1‐1 Machikaneyama, Toyonaka, Osaka 560‐0043, Japan |
| |
| Abstract: | We present ab initio methods to determine the Dzyaloshinskii–Moriya (DM) parameter, which provides the anisotropic effects of noncollinear spin systems. For this purpose, we explore various general spin orbital (GSO) approaches, such as Hartree–Fock (HF), density functional theory (DFT), and configuration interaction (CI), with one‐electron spin–orbit coupling (SOC1). As examples, two simple D3h‐symmetric models, H3 and B(CH2)3, are examined. Implications of the computational results are discussed in relation to as isotropic and anisotropic interactions of molecular‐based magnets. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
| |
| Keywords: | Dzyaloshinskii– Moriya parameters spin– orbit coupling general spin orbitals spin‐frustrated systems |
|
|
