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Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures

Journal of Molecular Modeling volume 19, pages 5343–5354 (2013)Cite this article

Abstract

The structural, elastic and electronic properties of lutatium-pnictides (LuN, LuP, LuAs, LuSb, and LuBi) were analyzed by using full-potential linearized augmented plane wave within generalized gradient approximation in the stable rock-salt structure (B1 phase) with space group Fm-3m and high-pressure CsCl structure (B2 phase) with space group Pm-3m. Hubbard-U and spin-orbit coupling were included to predict correctly the semiconducting band gap of LuN. Under compression, these materials undergo first-order structural transitions from B1 to B2 phases at 241, 98, 56.82, 25.2 and 32.3 GPa, respectively. The computed elastic properties show that LuBi is ductile by nature. The electronic structure calculations show that LuN is semiconductor at ambient conditions with an indirect band gap of 1.55 eV while other Lu-pnictides are metallic. It was observed that LuN shows metallization at high pressures. The structural properties, viz, equilibrium lattice constant, bulk modulus and its pressure derivative, transition pressure, equation of state, volume collapse, band gap and elastic moduli, show good agreement with available data.

Equation of state of Lu-pnictides

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Acknowledgments

The authors are thankful to the University Grants Commission (UGC), New Delhi (Govt. of India) for financial support.

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  1. Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, 474 011, India

    Dinesh C. Gupta & Idris Hamid Bhat

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  1. Dinesh C. Gupta
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  2. Idris Hamid Bhat
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Correspondence to Dinesh C. Gupta.

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Gupta, D.C., Bhat, I.H. Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures. J Mol Model 19, 5343–5354 (2013). https://doi.org/10.1007/s00894-013-2021-7

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  • DOI: https://doi.org/10.1007/s00894-013-2021-7

Keywords

  • Phase transition
  • Band structure
  • Heavy rare-earth
  • Mono-pnictides
  • Lattice constant
  • Elastic moduli