Exchange interactions and crystal-field effects in HoX (, Cd, Cu, Mg, Rh, Zn) intermetallic compounds
✍ Scribed by Ján Rusz; Ilja Turek; Martin Diviš
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 199 KB
- Volume
- 381
- Category
- Article
- ISSN
- 0921-4526
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✦ Synopsis
We present an ab initio treatment of the exchange interactions and crystal-field effects in HoX (X ¼ Ag, Cd, Cu, Mg, Rh, Zn) intermetallic compounds with the CsCl crystal structure. The exchange interactions are determined using the magnetic-force theorem starting from both a ferromagnetically ordered state (zero temperature) and a disordered-local-moments (effectively high temperature) state up to an interatomic distance of 10a, where a is the lattice parameter. The exchange interactions are used for construction of the Heisenberg Hamiltonian, from which we determine the magnetic-transition temperatures using the mean-field approximation and the Green's-function based random-phase approximation. The crystal-field parameters are derived from an ab initio electronic structure of the non-magnetic state. A combined Hamiltonian is treated within the mean-field approximation to study the effect of the crystal-field interaction on the critical temperatures and the magnetization.