First-principles prediction of the structural, elastic, electronic and optical properties of the Zintl phases MIn2P2 (M=Ca,Sr)

Theoretical studies of the pressure-induced phase transition and elastic properties of BeS

“…The electronic structure of the valence band and the low energy conduction states determine the band gap and other properties of material [29]. Experimentally, BeS is known to be an indirect band gap semiconductor.…”

“…The generalization of the elastic stability criteria to the non-zero stress case need be done by reformulating the stability criteria. In the case of hydrostatic pressure, the elastic stiffness coefficient c ij are related to the C ij defined with respect to the Eulerian strain variables by [29] c aa ¼ C aa À P;…”

Determination of the finite-temperature anisotropic elastic and thermal properties of Ge3N4: A first-principles study

“…For an anisotropic crystal, A * is always a single-valued positive quantity regardless of whether A < 1 or A > 1. For a hexagonal lattice, the Zener's anisotropy factors can be written as [41]:…”

Pressure effect on the structural, elastic, electronic and optical properties of the Zintl phase KAsSn, first principles study

“…Recently reports on unusual magnetic, electronic and thermoelectric properties within the realm of some ternary Zintl phases have been dealt with [16,17]. The past research efforts have been very successful and led to the discovery of numerous novel Zintl compounds such as: Sr 5 In 2 Bi 6 [4], (Ca, Sr)In 2 P 2 [18], BaIn 2 P 2 [19], among others Ba 3 T 2 As 4 (T = Zn, Cd) [20], KA 2 Cd 2 Sb 3 (A = Ca, Sr, Ba, Eu, Yb) [21], AM 2 Sb 2 (A = Ca, Sr, Ba, Eu, Yb; M = Zn, Cd) [22]. These are found to be narrow band gap type semiconductors.…”