✦ LIBER ✦

Phase stability, electronic and elastic properties of ScN

✍ Scribed by Wenxia Feng; Shouxin Cui; Haiquan Hu; Guiqing Zhang; Zengtao Lv; Zizheng Gong

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 513 KB
Volume: 405
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2010.03.042

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✦ Synopsis

The structural stability, electronic and elastic properties of ScN under high pressure were investigated by using full-potential linearized augmented plane-wave (FP-LAPW) method. Our calculations indicate that there exists a pressure-induced structural phase transformation from the ambient rock-salt (B1) phase to CsCl-type (B2) phase above 335 GPa. The origin of moderate high bulk modulus, mechanical and high melting point was analyzed by electronic properties. The variations of elastic constants (C ij ) with volume and pressure have been investigated. Moreover, the volume dependencies of Debye temperature, the longitudinal and transverse elastic wave velocities have been presented.

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