A band model for the electronic and magnetic structure of NaCrS<sub>2</sub>
D Sebilleau; G Y Guo; W M Temmerman; D Sebilleau; SERC Daresbury Lab., Warrington, UK; G Y Guo; SERC Daresbury Lab., Warrington, UK; W M Temmerman; SERC Daresbury Lab., Warrington, UK
Журнал:
Journal of Physics: Condensed Matter
Дата:
1989-08-21
Аннотация:
The authors have performed local density calculations for NaCrS<sub>2</sub> with the LMTO-ASA method. They have studied the electronic structure and ground state properties of NaCrS<sub>2</sub> in the 3R and the hypothetical 1T structure. The magnetic properties have been studied within the framework of the local spin-density approximation. They obtain a semiconducting antiferromagnetic ground state with a moment of 3 mu <sub>B</sub> per Cr atom. The electronic band structure is compared with photoemission and optical measurements.
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