First-principles study of structural, electronic, elastic, vibrational and thermodynamics properties of LaX3 (X=Sn, Tl, Pb and Bi) compounds under pressure

The Influence of Spin‐Orbit Interaction on the Electron‐Phonon Coupling in Tl‐Rich Cubic AuCu3‐Type Superconductors: Comparison with La3Tl

“…No experimental data have been reported for all the studied compounds, but obviously, the elastic constant values of YTl 3 and LaTl 3 calculated in this work compare well with previously reported LDA values. [37,41] On the other hand, it is rather surprising that our LDA results and previous GGA results [38][39][40][41] for the elastic constants of YTl 3 and LaTl 3 differ from each other by up to 45%. We strongly believe that this difference can be related to the different exchange-correlation approximations utilized by our calculations and previous theoretical calculations.…”

“…It may be that the phonon frequency values in that paper were mistakenly multiples by a factor of 10. Indeed, other lattice dynamical calculations on LaTl 3 , performed by Y.-L. Wan and co-workers [41] show that the width of phonon spectrum for LaTl 3 is around 3.8 THz, which is certainly more realistic than the corresponding value of 38 THz reported by L. An and J.-W. Yang. [40] Although phonon properties of YTl 3 and LaTl 3 have been studied theoretically, to the best of our knowledge, no theoretical studies exist in the literature regarding phonon properties of CaTl 3 , ThTl 3 , and La 3 Tl.…”

“…Indeed, other lattice dynamical calculations on LaTl 3 , performed by Y.‐L. Wan and co‐workers [ 41 ] show that the width of phonon spectrum for LaTl 3 is around 3.8 THz, which is certainly more realistic than the corresponding value of 38 THz reported by L. An and J.‐W. Yang.…”

“…The calculated values with and without SOC are presented in Table 1, together with existing experimental data [2,5] and previous theoretical results. [37][38][39][40][41] The consideration of SOC gives rise only to a marginal decrease in the lattice parameter of these compounds and, thus, a slight hardening of their bulk modulus (by less than 5%). Compared to the experimental data, [2,5] the slight decrease of the lattice parameter in Table 1 is the inherent nature of the LDA approximation.…”

“…GGA [40] 64.48 35.93 23.91 12.02 GGA [41] 78 cause a decrease in the DOS at E F . There is no distinct difference at the third FS of this compound between SOC and non-SOC FS sheets.…”