Transition Metal Nitrides: A First Principles Study

Transition Metal Nitrides: A First Principles Study

The present work describes the structural stability and electronic and mechanical properties of transition metal nitrides (TmNs: B1 cubic structure (cF8, Fm 3‾$$\overline 3 $$ m)) using first principles density functional theory (DFT) within generalized gradient approximation (GGA). The lattice cons...

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Bibliographic Details
Main Authors: Pathak Ashish, Singh A. K.
Format: Article
Language:English
Published: De Gruyter 2016-04-01
Series:High Temperature Materials and Processes
Subjects:
density functional theory
ab initio calculations
formation energy
electronic charge density and density of states
physical properties
mechanical properties
Online Access:https://doi.org/10.1515/htmp-2014-0169

Internet

https://doi.org/10.1515/htmp-2014-0169

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