First-principles lattice dynamics, thermodynamics, and elasticity of Cr 2O 3

Surface Science

Volumn 606, Issue 17-18, 2012, Pages 1422-1425

  Wang, Yi ^a   Fang, Huazhi ^a   Zacherl, Chelsey L ^a   Mei, Zhigang ^a   Shang, Shunli ^a   Chen, Long Qing ^a   Jablonski, Paul D ^b   Liu, Zi Kui ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

Author keywords

Chromia; Density functional calculations; Elasticity; Phonon dispersions; Thermodynamics

Indexed keywords

ATOMIC VOLUMES; CHROMIA; DENSITY-OF-STATES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; LINEAR THERMAL EXPANSION COEFFICIENTS; MOTT-HUBBARD INSULATOR; PHONON DISPERSIONS;

ACOUSTIC DISPERSION; CALCULATIONS; CHROMIUM; DENSITY FUNCTIONAL THEORY; ELASTICITY; LATTICE VIBRATIONS; THERMODYNAMICS;

SOLIDS;

EID: 84862686658     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2012.05.006     Document Type: Article

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