Ab‐initio study of electronic, optical, thermal, and transport properties of Cr₄AlB₆

Abstract

Theoretical investigation of different physical parameters of Cr4AlB6 have been done within the framework of density functional theory. Cr4AlB6 is a no band gap material. Its Cr‐3d states contributes the most at the Fermi level. Thermal properties are investigated using quasi‐harmonic Debye model as implemented in Gibbs code for different values of pressure and temperature. Study of transport property suggests that its electrical conductivity increases nonlinearly with increase in temperature but the relative change in its value is very low whereas its thermal conductivity increases linearly with the increase in temperature and relative increase in thermal conductivity is very high. The behavior of Cr4AlB6 is anisotropic and property is ceramic. It has potential applications in making ceramic capacitors. Its reflectivity is high in low energy region. It suggests that material can be used as coating material for far‐infrared radiation. Study of the transport property suggests that because of very high value of thermal conductivity, it can be used for heat sink applications.

The structural, mechanical, and thermodynamic properties of B2‐type TMZr (TM = Ru, Mo, Rh, Os, and Re) compounds from first‐principles calculations

“…In this work, we explore the structural, mechanical, and thermodynamic properties of the B2‐type cubic TMZr compounds. As we know, the transition metal‐ d state plays an important role in mechanical and thermodynamic properties . Therefore, we consider five transition metals: TM = Ru(4 d ), Mo(4 d ), Rh(4 d ), Os(5 d ), and Re(5 d ), respectively.…”

“…As we know, the transition metal-d state plays an important role in mechanical and thermodynamic properties. [36,37] Therefore, we consider five transition metals: TM = Ru(4d), Mo(4d), Rh(4d), Os(5d), and Re(5d), respectively. The structural stability of our predicted new TMZr is measured by the formation enthalpy and phonon dispersion curves, respectively.…”