On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT

Computational Materials Science

Volumn 53, Issue 1, 2012, Pages 158-168

  Goumri Said, Souraya ^a   Kanoun Bouayed, Nawel ^b   Reshak, Ali H ^c,d   Kanoun, Mohammed Benali ^a  

^a KING ABDULLAH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Saudi Arabia)

^b UNIVERSITY OF TLEMCEN   (Algeria)

^c UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

^d UNIVERSITY MALAYSIA PERLIS   (Malaysia)

Author keywords

DFT and DFPT methods; Elastic constants; Optical and electronic properties; Phonons; Thermodynamic properties

Indexed keywords

AUGMENTED PLANE WAVES; BAND GAP ENERGY; DENSITY FUNCTION THEORY; DENSITY FUNCTIONALS; DENSITY OF PHONON STATE; DFPT; DIELECTRIC FUNCTIONS; ELECTRON ENERGY LOSS; ELECTRONIC NATURES; GENERALIZED GRADIENT APPROXIMATIONS; LOCAL ORBITALS; MULLIKEN POPULATIONS; NITRIDES SEMICONDUCTORS; OPTICAL AND ELECTRONIC PROPERTIES; OPTICAL MODES; OPTICAL REFLECTIVITY; OXYNITRIDES; PHONON DISPERSIONS; PLANE WAVE; POTENTIAL MATERIALS; VIBRATIONAL PROPERTIES;

DEBYE TEMPERATURE; ELASTIC CONSTANTS; ELASTIC WAVES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY DISSIPATION; GERMANIUM; MECHANICAL STABILITY; MICROELECTRONICS; NITRIDES; OXYGEN; PHONONS; REFRACTIVE INDEX; SILICON; THERMODYNAMIC PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 80054760189     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.09.021     Document Type: Article

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