Mechanical, spin polarized electronic and magnetic properties of TmX(X = Cu, Ag): First principle study

Abstract

To study the mechanical, spin polarized electronic and magnetic behavior of TmX (X = Cu, Ag), full-potential linear augmented plane wave plus local orbital method has been used. The lattice parameter (a 0 ), bulk modulus (B 0 ) and its first-order pressure derivative (B ′ 0 ) have been calculated using optimization method. Mechanical properties have been studied in terms of elastic constants (C ij ), Young's modulus (Y ), shear modulus (G) and Poisson's ratio (v) at ambient temperature and pressure which are found to be consistent with available experimental/theoretical values. Electronic properties have been investigated in terms of band structure and density of state histograms for spin up and spin down channel. Electronic and magnetic behavior of TmX shows that studied materials are metallic ferromagnets with high spin polarization in which Tm-f state electrons are contributed mainly.

Study of Magnetic, Optical, Electronic and Thermodynamic Effects in Thallium Rare Earth Disulphides (TlRES2, RE= Tb- Er)

“…The calculated value of  using equation ( 8) is found to be 1 for all Tl(Tb/Dy/Ho/Er)S 2 compounds as   = 0 for Tl(Tb/Dy/Ho/Er)S 2 compounds at the Fermi level. Again, it is noticeable here that unit value of  leads to 100% spin polarization [27] at the Fermi level i. e., TlRES 2 compounds are fully spin polarized which is basic condition of half metallic compounds [27].…”

“…It is clear from Table 2 that calculated values of magnetic moment for TlErS 2 compound is nearly close to available experimental values, justify our magnetic calculations. Now, electrons spin polarization,  can be calculated by the formula [27]:…”