Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N

Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N

Electronic, optical, elastic, properties of Copper nitride (Cu3N) in cubic anti- ReO3 phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Generalized gradient approximation (GGA), local density approximation (LDA), Perdew...

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Bibliographic Details
Main Authors: A. Rahmati, M. Ghoohestani, H. Badehian, M. Baizaee
Format: Article
Language:English
Published: Associação Brasileira de Metalurgia e Materiais (ABM); Associação Brasileira de Cerâmica (ABC); Associação Brasileira de Polímeros (ABPol) 2014-04-01
Series:Materials Research
Subjects:
band structure
density of states
elastic constants
Debye temperature
The PACS: 71.20.Be, 71.20.Gj, 81.05.Bx describe the paper well
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000200003&tlng=en

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http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392014000200003&tlng=en

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