Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3

EVALUATING STRUCTURAL, OPTICAL & ELECTRICAL CHARACTERIZATION OF ZINC CHALCOGENIDES – FP – LAPW+ lo METHOD

“…The elastic constants in Table 2 obey these conditions. Calculated values of three elastic constants namely C 11 , C 12 and C 44 , are used to determine Bulk modulus, B 0 , Young's modulus, Y , Isotropic shear modulus, G and Poisson ratio, ζ based on the following explicit expressions [17][18],…”

Alkaline‐earth Metal Nitrides of the Main‐Group Elements: Crystal Structures and Properties of Inverse Perovskites

“…(Mg 3 N)As, (Ca 3 N)Sb, (Ca 3 N)Bi, and (Sr 3 N)E(15) with E(15) = As, Sb, Bi were found to exhibit direct bandgaps, while the bandgap of (Mg 3 N)Sb is indirect. [84][85][86]110,114] However, on application of pressure the bandgap of (Mg 3 N)Sb is predicted to become direct. [85] Hypothetical cubic (Ba 3 N)Bi also was predicted to have a direct bandgap.…”

“…[19][20][21]23,51,83] After a short while the class of compounds was revisited by a number of researchers. Now the electronic structure calculations start to focus on elastic, optical, and thermodynamic properties, [84][85][86][87][88][108][109][110][111][112][113][114][115][116][117][118] so far culminating in the prediction of topological insulator states for cubic compounds (A 3 N)Bi with A = Ca, Sr, Ba (the latter one hypothetically in the cubic structure) if set under proper uniaxial strain. [119] In a first theoretical analysis the compounds (Ca 3 N)E with E = Pb, Bi, known at this time, were analyzed with focus on density of states (DOS) and chemical bonding in electronic structure calculations on the DFT level of theory with full occupancy of the nitrogen site.…”

First-principle study on structural, elastic and electronic properties of rare-earth intermetallic compounds: TbCu and TbZn

“…As a result, a set of three equations is needed to determine all the constants. Hence, three types of strain must be applied to the starting crystal [25,26] (i) The first type strain involves calculating the bulk modulus, given by the formula…”