Structural and elastic properties of the filled tetrahedral semiconductors LiZnX (X=N, P, and As)

Pressure effect on the optical properties of the filled tetrahedral semiconductors LiZnX

“…The theoretical equilibrium lattice parameter a 0 , bulk modulus B and its first order pressure derivative B 0 are determined by fitting the total energy as a function of volume to the Murnaghan's equation of state (eos) [25], the resulting curves were reported elsewhere [15]. Here we just display the obtained results in Table 1 together with the available experimental data and results of other calculations.…”

“…The vibrational properties of LiZnAs and LiZnP have been studied by Wood and Strohmayer [14]. The elastic [15] and the optical [16] properties have been reported by two of us. Recently the effect of pressure on the elastic properties has been investigated [17].…”

Electronic structure of half-Heusler semiconductor LiBeN

“…It is clear that the α phase is more stable than the β and γ phases energetically, the equilibrium total energy per formula unit of β and γ phases are 1.35 and 3.36 eV higher than that of α phase, respectively. This property was also found in LiZnX (X = N, P, As) [12,15,17], LiMgN [15], and LiMgP [16]. The energy-volume relations of LiBeN and BN were fitted to the Murnaghan's equation of state [35], the fitted results including the equilibrium lattice constants, the bulk moduli, and their pressure derivatives are listed in the Table 1.…”

“…The band structure modifications, relative to their "parent" zinc-blende compounds, have been studied by the band calculation methods, and interpreted by means of the "interstitial insertion rule" [12][13][14]. Recently, the electronic band structures, the structural, optical, and elastic properties were calculated by the first-principle methods [15][16][17][18][19][20]. The vibrational properties of LiZnAs and LiZnP have been studied by D.M.…”

Topological Insulators

“…Compounds with eight valence electrons per formula unit are closely related to classical semiconductors, such as silicon and GaAs. Within this class of materials, several subgroups have to be differentiated: The Nowotny-Juza phases A I B II C V with A I = Li, Cu, Ag, B II = Be, Mg, Zn, Cd, and C V = N, P, As Sb, Bi are well known wide band gap semiconductors [45][46][47]. The nameless A I B III C IV (for instance LiAlSi [48] and LiGaSi [49]) and the A II B II C IV phases e. g. Mg 2 Si [50]) also belong to the group of the filled tetrahedral structures.…”