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Aspects of simulating metal-insulator transitions in CrS and CoS
The electron-energy structure of CrS and CoS monosulfides at a temperature of 0 K is investigated theoretically using the augmented plane wave approach in combination with the WIEN2k program code. Computations of the total and partial densities of electron states are performed in the LDA + U approxi...
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Published in: | Bulletin of the Russian Academy of Sciences. Physics 2014-08, Vol.78 (8), p.694-697 |
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Main Authors: | , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | The electron-energy structure of CrS and CoS monosulfides at a temperature of 0 K is investigated theoretically using the augmented plane wave approach in combination with the WIEN2k program code. Computations of the total and partial densities of electron states are performed in the LDA + U approximation with allowance for the antiferromagnetic ordering of magnetic moments of 3
d
-metal atoms. In our models, the optical forbidden band gap
E
g
in the CrS compound emerges in the monoclinic crystal structure but is missing from the NiAs structure. For the CoS compound in the NiAs structure, computations of the electron-energy structure are performed for both the highand low-spin configurations of the Co atom’s 3
d
7
shell. The optically forbidden
E
g
band gap appears in the high-spin configuration with strong correlations of
d
-electrons, while CoS remains a conductor in the low-spin configuration. |
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ISSN: | 1062-8738 1934-9432 |
DOI: | 10.3103/S1062873814080231 |