Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space

Journal of Physics Condensed Matter

Volumn 21, Issue 26, 2009, Pages

  Atta Fynn, Raymond ^a   Biswas, Parthapratim ^b  

^a UNIVERSITY OF TEXAS AT ARLINGTON   (United States)

^b UNIVERSITY OF SOUTHERN MISSISSIPPI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB-INITIO MOLECULAR DYNAMICS; ATOMISTIC MODELING; CHEMICAL DISORDER; COORDINATION DEFECTS; DENSITY FUNCTIONALS; EXPERIMENTAL DATA; FIRST-PRINCIPLES; FIRST-PRINCIPLES SIMULATIONS; FIRST-PRINCIPLES STUDY; FORCE FIELDS; HETERONUCLEAR; INITIAL CONFIGURATION; LARGE SYSTEM SIZE; QUANTUM MECHANICAL; SHORT RANGE ORDERS; SI-C BOND; SOLUTION SPACE; STRUCTURAL ASPECTS; THEORETICAL MODELS; TOTAL ENERGY; VIBRATIONAL PROPERTIES;

COORDINATION REACTIONS; CRYSTAL ATOMIC STRUCTURE; ELECTRONIC PROPERTIES; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; QUANTUM THEORY; SILICON CARBIDE;

AMORPHOUS SILICON;

EID: 77953490415     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/26/265801     Document Type: Article

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