Electronic, elastic and dynamic properties of the filled tetrahedral semiconductor LiMgN under pressures

Journal Article · Sun Nov 15 00:00:00 EST 2015 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2015.07.047· OSTI ID:22573919

Chen, Y. H. ^[1]; Deng, C. R.; Han, X. Y. ^[2]; Liu, Z. J. ^[3]

---

1. School of Chemical Engineering and Environment, North University of China, Taiyuan 030051 (China)
2. School of Science, Chongqing Jiaotong University, Chongqing 400074 (China)
3. Department of Physics, Lanzhou City University, Lanzhou 730070 (China)

The electronic, elastic and dynamic properties of LiMgN under pressures have been studied using the plane wave pseudopotential method based on density functional theory within the local density approximation (LDA). The calculated lattice constants, bulk modulus and band gap values of the α phase LiMgN at normal conditions are in good agreement with the available experimental and theoretical results. Our GW corrected band gap values 3.190 eV (Γ–Γ) and 3.033 eV (Γ–X) are closer to the experimental data 3.20 eV. The variations of the band gap values, elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy, microhardness, Debye temperature and melting temperature with pressure for the α phase LiMgN are presented. The calculated phonon dispersion curves and the thermal properties entropy S and heat capacity C{sub V} have also been obtained. - Graphical abstract: The band gaps under pressures using LDA and GW method. - Highlights: • GW corrected band gap values at normal and high pressures are presented. • Mechanical stability, elastic anisotropy of LiMgN under pressures is analyzed. • Microhardness and melting temperatures of LiMgN under pressures is obtained. • Debye temperatures and dynamical stability under pressures are investigated. • Phonon dispersion curve, thermodynamic property under pressures is demonstrated.

• OSTI ID: 22573919
• Journal Information: Journal of Solid State Chemistry, Vol. 231; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
ANISOTROPY
DEBYE TEMPERATURE
DENSITY
DENSITY FUNCTIONAL METHOD
DISPERSIONS
ELASTICITY
ENTROPY
EXPERIMENTAL DATA
LATTICE PARAMETERS
MELTING
MELTING POINTS
MICROHARDNESS
PRESSURE RANGE MEGA PA 10-100
SEMICONDUCTOR MATERIALS
SHEAR
SPECIFIC HEAT
STABILITY