Elastic, thermodynamic, electronic, and optical properties of recently discovered superconducting transition metal boride NbRuB:An ab-initio investigation

• 来源期刊: 中国物理B（英文版）
• 关键词: hard materials ternary borides DFT calculations electronic band structure optical properties superconductivity
• 年，卷（期）: 2017,（10）
• 页码范围: 339-347
• 页数: 9页
• 语种: 英文
• DOI: 10.1088/1674-1056/26/10/106201

摘要

The elastic,thermodynamic,electronic,and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB,are investigated using the density functional formalism.Both generalized gradient approximation (GGA) and local density approximation (LDA) are used for optimizing the geometry and for estimating various elastic moduli and constants.The optical properties of NbRuB are studied for the first time with different photon polarizations.The frequency (energy) dependence of various optical constants complement quite well the essential features of the electronic band structure calculations.Debye temperature of NbRuB is estimated from the thermodynamical study.All these theoretical estimates are compared with published results,where available,and discussed in detail.Both electronic band structure and optical conductivity reveal robust metallic characteristics.The NbRuB possesses significant elastic anisotropy.Electronic features,on the other hand,are almost isotropic in nature.The effects of electronic band structure and Debye temperature on the emergence of superconductivity are also analyzed.