Thermal properties of guest-free Si136 and Ge136 clathrates: A first-principles study

Journal of Applied Physics

Volumn 104, Issue 3, 2008, Pages

  Biswas, Koushik ^a,c   Myles, Charles W ^a   Sanati, Mahdi ^a   Nolas, G S ^b  

^a TEXAS TECH UNIVERSITY   (United States)

^b UNIVERSITY OF SOUTH FLORIDA   (United States)

^c NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOM CALCULATIONS; CLATHRATES; FIRST PRINCIPLES STUDIES; FREQUENCY DOWNSHIFT; GENERALIZED-GRADIENT APPROXIMATION; HEAT CAPACITIES; HELMHOLTZ FREE-ENERGY; PHONON FREQUENCIES; SUPER CELLS; SUPERCELL CALCULATIONS; TEMPERATURE DEPENDENCES; THERMAL PROPERTIES; VIBRATIONAL CONTRIBUTIONS; VIBRATIONAL DENSITY OF STATES;

ATOMIC PHYSICS; DENSITY FUNCTIONAL THEORY; FORECASTING; FREE ENERGY; PROBABILITY DENSITY FUNCTION; SPECIFIC HEAT; THERMODYNAMIC PROPERTIES;

ATOMS;

EID: 49749110801     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2960580     Document Type: Article

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