Half-metallic ferromagnetism in wurtzite ScM (M=C, Si, Ge, and Sn): Ab initio calculations

Abstract

Using the full potential linearized augment plane wave method with the modified Becke and Johnson (mBJ) potential, the half-metallicity and electronic structure for the wurtzite ScM (M = C, Si, Ge, and Sn) compounds are investigated. The ScM series compounds are found to be excellent half-metallic ferromagnets (HMFs) with large half-metallic gaps (0.76–0.33 eV). The magnetic moments are 2.00 μB per cell, and p-d hybridization mechanism plays crucial role in forming the half-metallic ferromagnetism. The ferromagnetic ground states, larger half metallic gaps, the robust half-metallicity with respect to the lattice compression, negative cohesive energy, and heat of formation indicate ScM compounds would be promising HMFs.

Band gap characterization of ternary BBi1−xNx (0≤x≤1) alloys using modified Becke–Johnson (mBJ) potential

“…For electronic structure calculations, the modified Becke-Johnson exchange potential is used due to significantly improved band gap results. The mBJ exchange correlation potential as an orbital independent, semi-local exchange correlation potential has been proved to produce accurate gaps for wide band gap insulators, sp semiconductors, 3d transition-metal oxides [28,32] half-metallicity [33,34] and doped semiconductors systems [35]. To get the total energy convergence, an energy cut-off parameter RK max (R is the average radius of the muffin-tin (MT) spheres and K max is the cut-off for the wave function basis) is discussed as 6.…”

Electronic, optical, and thermoelectric properties of perovskite variants A 2 BX 6 : Insight and design via first‐principles calculations

“…Figure 2 summarizes the procedure in the form of a flowchart. Both the mBJ and HSE functionals have been known to produce more accurate bandgap than the standard GGA, and yield values close to experiments 49‐51 . For the thermoelectric properties, we used semi‐classical Boltzmann transport theory implemented in the Boltztrap code 52 .…”

First-principles and molecular dynamics studies on structural, electronic, and magnetic characteristics of (CaC)1/(SiC)1and (KC)1/(SiC)1in wurtzite structure

“…It is found that the cohesive energies E coh are −16.561 and −12.043 eV for (CaC) 1 /(SiC) 1 and (KC) 1 /(SiC) 1 , respectively, indicating that the Ca‐ and K‐embedded systems are both energetically stable. Consequently, the syntheses would be endothermal reactions and the compounds once synthesized should be stable thermodynamically .…”