First-principles calculations of the pressure stability and elasticity of dense TiO2 phases using the B3LYP hybrid functional

Journal of Physical Chemistry C

Volumn 118, Issue 16, 2014, Pages 8617-8625

  Swamy, Varghese ^a,b   Wilson, Nicholas C ^c  

^a MONASH UNIVERSITY MALAYSIA   (Malaysia)

^b MONASH UNIVERSITY   (Australia)

^c CSIRO   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELASTICITY; EQUATIONS OF STATE; FLUORSPAR; FUNCTIONS; OXIDE MINERALS;

DENSITY FUNCTIONALS; ELASTIC PROPERTIES; EXCHANGE-CORRELATION FUNCTIONALS; FIRST-PRINCIPLES CALCULATION; HIGH-PRESSURE PHASIS; HYBRID FUNCTIONAL; PRESSURE STABILITY; PROJECTOR-AUGMENTED WAVES;

TITANIUM DIOXIDE;

EID: 84899574976     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp411366q     Document Type: Article

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