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First‐principles study on the boron antimony compound
Author(s) -
Cui Shouxin,
Feng Wenxia,
Hu Haiquan,
Feng Zhenbao
Publication year - 2009
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.200844010
Subject(s) - antimony , boron , materials science , chemistry , metallurgy , organic chemistry
The structural, electronic, elastic and optical properties of the boron antimony (BSb) compound are investigated by first‐principles pseudopotential method. The calculations show the structural phase transition from the zincblende (ZB) to the rocksalt (RS) structures at the transition pressure of 56 GPa and with a volume reduction of 13%. The ground‐state, electronic and optical properties, i.e. the lattice constant, elastic constants, band structure, reflectivity and the refractive index, are calculated using the plane‐wave pseudopotential method within the density functional theory. We discuss our results and compare them with other theoretical studies. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)