Structural, elastic, electronic, optical and thermal properties of c-SiGe2N4

Mechanical properties, anisotropy and hardness of group IVA ternary spinel nitrides

“…The calculated bulk modulus (267.08 GPa) by the GGA-PBEsol method is in good agreement with the previous results (259.2 and 266.0 GPa) by GGA-PBE and OLCAO-LDA methods [17][18][19]. For γ -SiGe 2 N 4 , the calculated bulk modulus (279 GPa) by the GGA-PBE method [15] is close to the value (277.1 GPa) obtained by OLCAO-LDA [14,18,19]. The other calculated results are also close [16,17].…”

“…Theoretically, these compounds have attracted the attention of some researchers [11][12][13][14][15][16][17][18][19]. Some systematic investigations were performed on the structure and properties of cubic spinel nitrides, including binary and ternary spinel nitrides [11][12][13][14][15][16][17][18][19]. Ching and Bouhemadou have studied the structural, electronic and optical properties of γ -SiGe 2 N 4 by means of the first-principles orthogonalized linear combinations of atoms' orbitals (OLCAO) and methods [14][15][16].…”

“…Some systematic investigations were performed on the structure and properties of cubic spinel nitrides, including binary and ternary spinel nitrides [11][12][13][14][15][16][17][18][19]. Ching and Bouhemadou have studied the structural, electronic and optical properties of γ -SiGe 2 N 4 by means of the first-principles orthogonalized linear combinations of atoms' orbitals (OLCAO) and methods [14][15][16]. Wang et al have investigated the structure, and the electronic and optical properties of group IVA binary and ternary spinel nitrides using an ab initio full potential linearized augmented plane waves (FP-LAPW) code [17].…”

A Novel Theoretical Study of Elastic and Electronic Properties of M2CdC (M = Zr, Hf, and Ta) MAX Phases

“…Our results and other theoretical calculations are summarized in Table I. As in the case of other ab initio calculations for different compounds M 2 AX (M: Ti, Zr, and Hf), [10,30,31], the bulk modulus values of the three compounds studied are compared to those of the MAX phases [32,33]. The bulk moduli B of Zr 2 CdC, Hf 2 CdC, and Ta 2 CdC were found to be 146.82, 165.46, and 211.78 GPa, respectively, and are the same as M 2 SCM (M = Ti, Zr, Hf) [33], and that of Sun et al [34].…”

Spin-polarized structural, electronic and magnetic properties of diluted magnetic semiconductors Cd1−xMnxTe in zinc blende phase

“…The structural parameters of Cd 1 À x Mn x Te (x ¼0.75 and 1.0) were determined using the Broyden-Fletcher-Goldfarb-Shenno (BFGS) minimization technique, which provides a fast way of finding the lowest energy structure [19]. We carried out optimization of the total energy with respect to the different values of the unit cell volume using Murnaghan's equation of state [20] in order to obtain the equilibrium structural parameters.…”