First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants

Article ID	Journal	Published Year	Pages	File Type
7989092	Intermetallics	2013	6 Pages	PDF

Abstract

âº First principles calculations for HfV2 and ZrV2 have been performed. âº Electric field gradients are calculated in pure, and doped with Ta or Cd compounds. âº Controversy regarding space group and atomic sites in orthorhombic HfV2 is solved. âº Site preference of Ta and Cd atoms in HfV2 and ZrV2 is determined.

Keywords

A. Laves phases B. Electronic structure of metals and alloys D. Site occupancy D. Defects: point defects E. Electronic structure, calculation

Related Topics

Physical Sciences and Engineering Materials Science Metals and Alloys

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First principles study of HfV2 and ZrV2 phases: Structural analysis and site preference of Cd and Ta dopants

Authors

Jana RadakoviÄ, Jelena BeloÅ¡eviÄ-Äavor, Vasil Koteski,