Two-spin cluster theory for the Blume-Capel model with arbitrary spin
✍ Scribed by M. Jurčišin; A. Bobák; M. Jaščur
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 504 KB
- Volume
- 224
- Category
- Article
- ISSN
- 0378-4371
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✦ Synopsis
A two-spin cluster effective field theory for the Blume-Capel model with arbitrary spin S is presented by making use of exact spin identities and taking advantage of the differential operator technique. The dependence of the transition temperature is studied as a function of the single-ion 3 and 2. The results are compared to those anisotropy field strength for the particular cases S = 1, of the single-spin cluster theory recently reported in the literature as well as to other methods. In particular, it is shown that the present approach correctly distinguishes the geometry of the lattice structure beyond its coordination number.
📜 SIMILAR VOLUMES
## Abstract A high‐spin Fe~8~S~9~X^+^ (XN, C) cluster is used to model the reduction of molecular nitrogen to ammonia by the nitrogenase FeMo cofactor at the B3LYP/6‐311G(d,p)/ECP(Fe,SDD) level of theory. A total of seventy‐three structures were optimized (including three transition state optimiza