Gilbert damping, electronic and magnetic properties for quaternary Heusler alloys CrYCoZ: First-principles and Monte Carlo studies

Band gap engineering in lead free halide cubic perovskites GaGeX3 (X = Cl, Br, and I) based on first-principles calculations

“…A negative formation energy means that the compound has a lower energy than its constituent elements, and therefore it is more stable. 44,45 Since all of our interested compounds have high negative values of formation energy and final enthalpy, it is considered that there is no phase separation during the synthesis of those compounds.…”

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

“…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.…”

“…1, with corresponding atomic placements in the conventional cubic unit cell tabulated in Table 1. [23][24][25][26][27][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, quanties 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][25][26][27][28]37 E coh ðrÞ ¼…”