Half-metallic quaternary CrYCoX(X=Si, Ge, Sn, Pb) alloys: DFT calculations and Monte Carlo simulation

First principle study of scandium-based novel ternary half Heusler ScXGe (X = Mn and Fe) alloys: insight into the spin-polarized structural, electronic, and magnetic properties

“…1, with corresponding atomic placements in the conventional cubic unit cell tabulated in Table 1. 23–28 The optimization plots and the structural parameters of type-I, type-II, and type-III are presented in Fig. 2 and 3, and Table 2 respectively.…”

“…The cohesion energy ( E coh ), pivotal in forecasting structural stability at the ground state, quantifies the magnitude of the bonding force among atoms within materials. This cohesion energy, E coh , for these compounds, is derived using the subsequent expression, 24–28,37 where E tot is the equilibrium total energy per formula unit of ScXGe (X = Mn and Fe), are the sum of energies of isolated Sc, Mn, Fe, and Ge atoms respectively and N is the number of atoms in the unit cell. This is the amount of energy required to break down a crystal into fragments, and it is a measure of both the bond strengths and the mobility of the atoms within the crystal.…”

“…38. The Curie temperature was evaluated using the following expression (method 1)where J ij is the exchange interactions that can be defined in eqn (4) 28 and K B and represent the Boltzmann constant.in which E FM is the total energy of the ferromagnetic state (parallel spins) and E AFM is that for the anti-ferromagnetic state (anti-parallel adjacent spins). The denominator 2 results from taking into account the overall energy difference between the ferromagnetic (FM) and antiferromagnetic (AFM) configurations.…”

Alkaline earth based antiperovskite AsPX3 (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

“…The examined compound's high bulk modulus value suggests that it is elastically stable, and its pressure derivative defines the thermoplastic characteristics of these materials. Zhang et al [36] have already been discussed about the dynamical and phase separation of bulk solids. If a material has a positive value, it means that under increased pressure, the material will become stiffer.…”