Density functional study of the L10-αIrV transition in IrV and RhV

Journal of Alloys and Compounds

Volumn 509, Issue 3, 2011, Pages 560-567

  Mehl, Michael J ^a   Hart, Gus L W ^b   Curtarolo, Stefano ^c  

^a NAVAL RESEARCH LABORATORY   (United States)

^b Brigham Young University   (United States)

^c Duke University   (United States)

Author keywords

Density functional theory; Electronic structure; Jahn Teller; Ordered intermetallic alloys; Structural phase transitions

Indexed keywords

A-DENSITY; DENSITY-FUNCTIONAL STUDY; ENERGY DISCONTINUITY; FIRST ORDER; FIRST-PRINCIPLES CALCULATION; HIGH TEMPERATURE; IMAGINARY FREQUENCY; JAHN-TELLER; NEW STRUCTURES; ORDERED INTERMETALLIC ALLOYS; PHONON MODE; PHONON SPECTRUM; RECIPROCAL SPACE; SECOND ORDERS; STRUCTURAL PHASE TRANSITION; UNIT CELLS; VOLUME CHANGE;

DENSITY FUNCTIONAL THEORY; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; IRIDIUM; PHONONS; RHODIUM;

PHASE TRANSITIONS;

EID: 78449257601     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2010.08.102     Document Type: Article

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