Calculations of the atomic and the electronic structures of 4d-transition-metal nitrides
A systematic study of the zinc-blende-type 4d-transition-metal nitrides, which still need to be synthesized, is carried out by means of spin-polarized first-principles full-potential-linearized-augmented-plane- wave calculations using the local spin density approximation. In particular, lattice constants, bulk moduli, band structures and density of states are reported, and trends are discussed.
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| Main Authors: | , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedade Brasileira de Física
2006
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| Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332006000300064 |
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| Summary: | A systematic study of the zinc-blende-type 4d-transition-metal nitrides, which still need to be synthesized, is carried out by means of spin-polarized first-principles full-potential-linearized-augmented-plane- wave calculations using the local spin density approximation. In particular, lattice constants, bulk moduli, band structures and density of states are reported, and trends are discussed. |
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