… order force constants,we calculated the phonon spectrum ,… mode dependent scattering
phase space and phonon lifetime … under pressure of CaS, CaSe, and CaTe: Results of ab initio …

… Ab initio predictions of structural and thermodynamic properties of Zr2AlC … Elastic constants
and phonon calculations show that both compounds have stable structure in the pressure …

… We are the first to calculate the elastic constants and other … They are considered intriguing
materials with a “phonon-glass … were obtained by performing ab-initio calculations using all-…

… 4 Pressure dependence of elastic constants for hP6-ReB2 … Structural, mechanical, optical,
thermodynamical and phonon … Ab initio calculations of elastic constants and thermodynamic …

… calculations, including electronic, magnetic and phonon … 2 and 4 can now be determined
from ab initio calculations. … [95], partitioning of the elastic constants with the atomic basin …

… properties of sapphire were then theoretically calculated by first principles, and the elastic
stiffness matrix and elastic … 2 The elastic constants of sapphire at room temperature GPa …

… , which can be obtained from the Cmca LiB6Si by eliminating the Li atoms … 3 B13N2,
the calculated phonon dispersion curves for various … The calculated elastic constants for …

… calculated using third-party ab-initio packages such as VASP and Wien2k. … Thirty-six
atoms in La2CuBiS5 unit cell make the calculations difficult. Because the calculation of phonon …

… No imaginary frequencies in phonon dispersion indicate the … 3 Pressure dependence of
the normalized cell volume V/V0 … for calculating the debye temperature from elastic constants. …

… In recent years, the ab initio calculations become a … dependent, and the barrier decreases
as oxygen increases[17]. Recent ab initio calculations studies of ORR by Neurock et al.[18] …