Structural, lattice dynamics and thermodynamic properties of GaAs1-xPx from first-principles calculations

Assessment of optical phonons in BeTe, BexZn1-xTe, p-BeTe epilayers and BeTe/ZnTe/GaAs (001) superlattices

“…There exist two types of theoretical methods for assessing the structural and lattice dynamical properties of perfect/imperfect semiconductors. These are: (a) the microscopic methods [26][27][28][29][30][31][32][33][34][35][36][37][38] which start with ionic potentials screened by electron gas for gaining the optical, electronic, and phonon traits, and (b) the macroscopic techniques, which employ phenomenological models [39][40][41][42][43][44][45][46][47][48][49] to simulate phonon and impurity-induced vibrational characteristics. In the former techniques, the interatomic forces of the perfect/imperfect materials are usually evaluated using self-consistent density functional theory (SC-DFT) [26][27][28][29][30][31][32][33][34][35][36][37][38] to comprehend the structural, optical, and phonon properties by employing an ABINIT software package.…”

“…These are: (a) the microscopic methods [26][27][28][29][30][31][32][33][34][35][36][37][38] which start with ionic potentials screened by electron gas for gaining the optical, electronic, and phonon traits, and (b) the macroscopic techniques, which employ phenomenological models [39][40][41][42][43][44][45][46][47][48][49] to simulate phonon and impurity-induced vibrational characteristics. In the former techniques, the interatomic forces of the perfect/imperfect materials are usually evaluated using self-consistent density functional theory (SC-DFT) [26][27][28][29][30][31][32][33][34][35][36][37][38] to comprehend the structural, optical, and phonon properties by employing an ABINIT software package. One must note that the SC-DFT methods are computationally demanding for semiconductor materials to study the defect vibrational modes of isoelectronic impurities and are much more cumbersome for non-isoelectronic (i.e., charged) defects [29].…”

“…One must note that the SC-DFT methods are computationally demanding for semiconductor materials to study the defect vibrational modes of isoelectronic impurities and are much more cumbersome for non-isoelectronic (i.e., charged) defects [29]. The first-principles methods have offered not only accurate phonon properties of alloy semiconductors [26][27][28][29][30][31][32][33][34][35][36][37][38] but also facilitated assessing FIR reflectivity and Raman intensity profiles of perfect/imperfect GaN/AlN SLs [31][32]. As compared to the ab initio techniques, the benefits of using macroscopic methods for investigating the lattice dynamics of perfect/imperfect [39][40][41][42][43][44][45][46][47][48][49] semiconductors are quite discernable.…”

Dependence temperature on effective mass and susceptibility in quantum well-wires

“…Under strong laser pulse excitation, these materials exhibit exchange-correlation effects, along with the Coulomb interaction, leading to nonlinear optical phenomena [19][20][21]. The key components directly affecting the optical spectrum are mass and susceptibility, by calculating the imaginary part of the frequency-dependent optical susceptibility and mass, we obtain absorption or photoluminescence spectra [22][23][24]. Thus, susceptibility and effective mass electrons (holes) are highly important characteristics in the study of absorption spectra.…”