文章基本信息

标题：Theoretical investigation on Elastic, Thermodynamic and Optical Properties of Li 3 P Ionic Conductor
其他标题：Theoretical investigation on Elastic, Thermodynamic and Optical Properties of Li3P Ionic Conductor
作者：M. A. Hossain ; A. K. M. A. Islam
期刊名称：Journal of Scientific Research
印刷版ISSN：2070-0237
电子版ISSN：2070-0245
出版年度：2013
卷号：5
期号：1
页码：33-42
DOI：10.3329/jsr.v5i1.12413
语种：English
出版社：Rajshahi University
摘要：The elastic, thermodynamic and optical properties of Li3P have been studied for the first time using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants, Youngs modulus E, bulk modulus B, shear modulus G, Cauchys pressure, Pughs ductility index (G/B), and Poissons ratio ? have been calculated and discussed. The temperature and pressure dependence of bulk modulus, Debye temperature, specific heats, and volume thermal expansion coefficient are all obtained through the quasi-harmonic Debye model with phononic effects for T = 0-1000 K and P = 0-35 GPa. The large reflectivity in the ultraviolet energy region between 7 13.4 eV indicates the material to be a good candidate as coating to avoid solar heating.© 2013 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.doi: http://dx.doi.org/10.3329/jsr.v5i1.12413 J. Sci. Res. 5 (1), 33-42 (2013)
关键词：Physics;Li3P; ab initio calculations; Elastic properties; Thermodynamic properties; Optical properties