Khandy Shakeel Ahmad, Islam Ishtihadah, Gupta Dinesh C, Laref Amel
Department of Physics, Islamic University of Science and Technology, Awantipora, Jammu, Kashmir, 192122, India.
Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, MP, 474011, India.
J Mol Model. 2018 May 7;24(6):131. doi: 10.1007/s00894-018-3666-z.
Density functional theory (DFT)-based investigations have been put forward on the elastic, mechanical, and thermo-dynamical properties of BaPaO. The pressure dependence of electronic band structure and other physical properties has been carefully analyzed. The increase in Bulk modulus and decrease in lattice constant is seen on going from 0 to 30 GPa. The predicted lattice constants describe this material as anisotropic and ductile in nature at ambient conditions. Post-DFT calculations using quasi-harmonic Debye model are employed to envisage the pressure-dependent thermodynamic properties like Debye temperature, specific heat capacity, Grüneisen parameter, thermal expansion, etc. Also, the computed Debye temperature and melting temperature of BaPaO at 0 K are 523 K and 1764.75 K, respectively.
基于密度泛函理论（DFT）的研究已经针对BaPaO的弹性、力学和热力学性质展开。电子能带结构和其他物理性质的压力依赖性已得到仔细分析。从0到30吉帕时，可以看到体模量增加而晶格常数减小。预测的晶格常数表明该材料在环境条件下本质上是各向异性且具有延展性的。使用准谐德拜模型进行的DFT后计算用于设想诸如德拜温度、比热容、格林艾森参数、热膨胀等与压力相关的热力学性质。此外，计算得到的BaPaO在0 K时的德拜温度和熔点分别为523 K和1764.75 K。
