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First principles total energy calculations of the structural and electronic properties of Sc x Ga 1– x N
Author(s) -
MorenoArmenta Maria Guadalupe,
Mancera Luis,
Takeuchi Noboru
Publication year - 2003
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200390009
Subject(s) - wurtzite crystal structure , scandium , electronic structure , nitride , solid state , crystallography , materials science , semiconductor materials , semiconductor , engineering physics , physics , chemistry , nanotechnology , condensed matter physics , optoelectronics , metallurgy , layer (electronics) , hexagonal crystal system
In this issue's Editor's Choice [1], results of structural and electronic properties calculations of Sc x Ga 1– x N in the full range of scandium concentrations are presented. Investigations on the relative stability of various configurations have revealed that for x < 0.65, the favoured structure is wurtzite (right figure on the cover) whereas for x > 0.65 it is the rocksalt‐like structure (left figure). The first author, Maria Guadalupe Moreno‐Armenta, received her Ph.D. in Materials Physics from the Centro de Investigación Científica y de Educación Superior de Ensenada in 2000. She is currently assistant professor at the Centro de Ciencias de la Materia Condensada‐UNAM, México. Her research interests are in the area of solid state science, focused on first principles calculations of electronic structure from bulk semiconductors, mainly nitrides, with the main concern to propose materials for potential technological applications. She has recently started studies about the interaction mechanisms of molecules with the solid surface.