A simple tight-binding model for the study of 4d transition metals under pressure

Computational Materials Science

Volumn 50, Issue 9, 2011, Pages 2732-2735

  Cazorla, C ^a   Alfe D ^b   Gillan, M J ^b  

^a INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BONDING ENERGIES; EQUATION OF STATE; EXPERIMENTAL DATA; EXTREME CONDITIONS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; MELTING PROPERTIES; PARAMETRIZATIONS; PHONON SPECTRUM; PRESSURE AND TEMPERATURE; SYSTEMATIC ANALYSIS; TIGHT BINDING MODEL; ZERO TEMPERATURES;

BINDING ENERGY; CALCULATIONS; CRYSTAL STRUCTURE; ELECTRONIC DENSITY OF STATES; EQUATIONS OF STATE; MOLYBDENUM; NIOBIUM; PALLADIUM; QUANTUM CHEMISTRY; RHODIUM; RUTHENIUM; TECHNETIUM;

TRANSITION METALS;

EID: 79957520191     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.04.030     Document Type: Article

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