First-principles study of the structural properties of MgS-, MgSe-, ZnS-, and ZnSe-based superlattices

Phase transformation and elastic behavior of MgX (X=S, Se, Te) alkaline earth chalcogenides

“…The calculated values of SOECs, bulk modulus B T and tetragonal modulus C S are given in Table 4 and are also compared with others works [4,9,12,20,25,[27][28][29][30][31][32][33][34]. Vukcevich [35] proposed a high-pressure stability criterion for ionic crystals, combining mechanical stability with minimum energy conditions.…”

Phase transition and thermodynamic properties of BaS: An Ab initio study

“…It is found that the transition pressure from B1 to B2 phases is 8.2 GPa according to the usual condition of equal enthalpy. Through the quasi-harmonic Debye model, the dependences of the relative volume V/V 0 on the pressure P, the thermal expansion parameter ratio 0 0 ( )/ γ γ γ − on pressure P, and the Debye temperature Θ and heat capacity C V on pressure P and temperature T are estimated.The high-pressure properties of II-VΙ compounds have attracted the interest of researchers for over 30 years because of their wide band gap character and the potential applications for optoelectronic devices [1,2] . However, only recently, the feasibility of green-blue opto-electronic devices based on these materials has been demonstrated [3] .…”

“…The high-pressure properties of II-VΙ compounds have attracted the interest of researchers for over 30 years because of their wide band gap character and the potential applications for optoelectronic devices [1,2] . However, only recently, the feasibility of green-blue opto-electronic devices based on these materials has been demonstrated [3] .…”

Electronic and optical properties of ternary alloys ZnxCd1−xS, ZnxCd1−xSe, ZnSxSe1−x, MgxZn1−xSe

“…where V L (r) is the pseudopotential which can be expanded in the reciprocal lattice vectors G. For a binary compound the expansion is written in two elements, which are symmetrical and asymmetrical with respect to an interchange of two atoms about their mid-point [9]:…”

“…The full potential linear augmented plane wave method (FP-LAPW) within the density functional theory (DFT) has been used to study the structural, electronic, thermodynamic and thermal properties of ZnSSe ternary alloys [8]. Ab initio pseudopotential calculations have been performed to study the structural properties of compounds based on elements such as Mg and Zn and the stability of MgSe-ZnSe ordered superlattices [9]. A study of the structural, electronic and optical properties of (BeTe/ZnSe) supperlattices has been performed using the full potential linear muffin-tin orbital method (FP-LMTO) [10].…”