Electronic, structural, and elastic properties of metal nitrides XN (X = Sc, Y): A first principle study
We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations self-consistently within the linear combination of atomic o...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2012-09-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4751260 |