Electronic, magnetic and transport properties of anti-ferromagnetic semiconductor BaGd2X4(X S, Se)

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.…”

Exploring the electronic, optical, and thermoelectric features of BaXCu3Se4 (X = In, Tl) quaternary chalcogenides: first-principles study

“…From a basic Ba 2 Ag 2 Se 2 (Se 2 ) to complex nonlinear and hypervalent Ba 2 Ag 4 Se 5, the chalcogens have a variety of classes [22][23][24][25]. The CuGaTe 2 [26],…”