The self-consistent ab initio lattice dynamical method

Computational Materials Science

Volumn 44, Issue 3, 2009, Pages 888-894

  Souvatzis, P ^a   Eriksson, O ^a   Katsnelson, M I ^b   Rudin, S P ^c  

^a UPPSALA UNIVERSITY   (Sweden)

^b RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

Anharmonic; Phase transition; Phonon calculation; Phonon phonon interaction; SCAILD; Self consistent

Indexed keywords

HAFNIUM; PHONONS; SCANDIUM; ZIRCONIUM;

AB INITIO; AB INITIO CALCULATIONS; ANHARMONIC; CRITICAL TEMPERATURES; EMBEDDED ATOMS; FIRST PRINCIPLES; HIGH TEMPERATURES; INTERATOMIC FORCES; PHONON FREQUENCIES; SCAILD; SELF-CONSISTENT; SOLID PHASE TRANSITIONS; SUPER CELLS; TEMPERATURE DEPENDENTS;

PHASE TRANSITIONS;

EID: 57249094018     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2008.06.016     Document Type: Article

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