Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds

Optical, electronic, and elastic properties of some A5B6C7ferroelectrics (A=Sb, Bi; B=S, Se; C=I, Br, Cl): First principle calculation

“…The value of the Poisson's ratio is indicative of the degree of directionality of the covalent bonds. The value of Poisson's ratio is small ( y D 0.1) for covalent materials, whereas for ionic materials a typical value of y is 0.25 [50][51]. As can be seen in Table 3, the ionic contribution to inter atomic bonding for these compounds is dominant.…”

Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB

“…The large value of C 44 indicates material's ability of resisting the shear deformation in (100) plane and the C 66 reflects the resistance to shear in the direction. For comparison, the elastic constants and moduli of two silicide ternaries , which have somewhat similar bonding characteristics, are also given in Table . It is seen that all the elastic constants and moduli, excepting C 22 of TiPtSi, are large for MoAlB, signifies that this newly synthesized ternary boride has superior mechanical properties than two of the most widely studied ternary silicides.…”

Electronic and elastic properties of the multiferroic crystals with the Kagome type lattices -Mn3V2O8 and Ni3V2O8: First principle calculations

“…The bulk modulus, shear modulus, Young modulus and Poisson ratio, which are the elastic modulus of the structures, are calculated according to Voight (V), Reuss (R) and Hill (H) approach [22][23][24].The values obtained from the Hill approach are the average of the values obtained from Voight and Reuss approaches. The elastic moduli obtained from the calculations are given in Table 4 [25][26][27] gives us information about the bond structure of the solids. The Poisson's ratio is 0.1 and 0.25 for covalent and ionic materials, respectively.…”