Theoretical prediction of the electronic structure, bonding behavior and elastic moduli of scandium intermetallics

Spin–orbit splitting and piezoelectric properties of Janus Ge2XY (X ≠ Y = P, As, Sb and Bi)

“…For the semiconducting Ge 2 PAs, Ge 2 AsSb, Ge 2 AsBi, and Ge 2 SbBi, the HSE06 functional only increases the band gap without changing the shape of the band dispersion. 65 The HSE06 band gaps of Ge 2 PAs, Ge 2 AsSb, Ge 2 AsBi, and Ge 2 SbBi are increased to 1.63, 0.65, 0.64, and 0.91eV, compared with their PBE band gaps of 1.11eV, 0.15eV, 0.21eV, and 0.49eV, as shown in Table 1. For metallic Ge 2 PSb, a band gap of 0.24 eV is opened at the at Γ point in the Brillouin zone center.…”

Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation

“…The Cauchy pressure, illustrated as (C 12 -C 44 ) [39], should be an effective indicator to evaluate the ductile/brittle nature of cubic crystals. In Pettifor's work [40], a more positive Cauchy pressure symbolized better ductility in the compound [41]. In Table 2, the Cauchy pressures for X 3 Ir compounds were all positive in the order of V 3 Ir < Nb 3 Ir < Mo 3 Ir < Cr 3 Ir < Ti 3 Ir, which means that X 3 Ir compounds are naturally ductile.…”

Theoretical investigation of thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd)

“…Di↵erent researchers worked experimentally and theoretically on the structural, electronic, elastic, specific heat and magnetic susceptibilities of ScTM (TM = Ag, Cu, Pd, Rh and Ru) compounds. [24][25][26][27][28][29][30][31] Detailed theoretical studies of the electronic structure and phonon properties of Sc-TM (TM = Ag, Cu, Pd, Rh, Ru) compounds have been carriedout by Arıkan et al 32 using density functional theory (DFT) within the PBE parametrization of the generalized gradient approximation (PBE-GGA) to investigate di↵erent ground state properties such as lattice parameter, bulk modulus and first-order pressure derivative of the bulk modulus. Literature clearly indicates dense electronic states in these materials at the Fermi level which is one of the basic properties that predict the e↵ectiveness of a material in thermoelectricity.…”

“…17,34 The radii of the mu n-tin spheres are considered such that no charge leakage is occurred. In order to get best convergence, few restrictions are imposed such that the basis set is expanded in terms of the plane waves up to R MT K max = 7, 30,47 where R MT is the smallest atomic radius and K max is the maximum value of the k-vector. The maximum value of angular momentum l max = 10 is considered inside mu n-tin spheres.…”