Ab initio calculation of phonons in bulk HfC and the HfC(001)(1 × 1) surface

Philosophical Magazine

Volumn 91, Issue 6, 2011, Pages 946-957

  Kamis, T ^a   Bagci S ^a   Tutuncu H M ^a   Duman, S ^a   Srivastava, G P ^b  

^a SAKARYA UNIVERSITY   (Turkey)

^b UNIVERSITY OF EXETER   (United Kingdom)

Author keywords

ab initio; crystal structure; density functional theory; elasticity; electronic structure; phonons; surface properties; transition metal compounds

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AB INITIO PSEUDOPOTENTIAL METHOD; ATOMIC DISPLACEMENT PATTERN; BRILLOUIN ZONES; DYNAMICAL PROPERTIES; EXPERIMENTAL MEASUREMENTS; GRADIENT APPROXIMATION; LINEAR RESPONSE; PHONON DENSITY OF STATE; PHONON DISPERSIONS; PHONON MODE; PHONON PROPERTIES; POLARISATION; RAYLEIGH MODE; ROCK SALT; SHARP FEATURES; SURFACE PHONON; SYMMETRY DIRECTION;

DENSITY FUNCTIONAL THEORY; DISPERSIONS; ELASTICITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; PHONONS; STRUCTURAL PROPERTIES; SURFACE PROPERTIES; SURFACE STRUCTURE; TRANSITION METALS;

CRYSTAL STRUCTURE;

EID: 79951543057     PISSN: 14786435     EISSN: 14786443     Source Type: Journal    
DOI: 10.1080/14786435.2010.536177     Document Type: Article

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