Lattice Dynamical Study and Elastic Property of Europium Telluride (Eute) Crystal

In the present work authors are reporting complete lattice dynamical properties of Europium telluride (EuTe). The present model works on three body rigid ion model & three body rigid shell model (TRIM & TRSM). The short-range overlap repulsion is operative up to the second neighboring ions. An excellent agreement has been obtained between theory and experiment for their all-phonon properties of (EuTe) like phonon dispersion curves, Debye temperature variations, two-phonon IR/Raman spectra, third-fourth order lattice constant, pressure derivative and anharmonic elastic properties.

Revisiting the Electronic Structures and Phonon Properties of Thermoelectric Antimonide-Tellurides: Spin–Orbit Coupling Induced Gap Opening in ZrSbTe and HfSbTe

We report theoretical studies based on density functional theory within spin-orbit coupling to explore electronic structures, lattice dynamical properties of ZrSbTe and HfSbTe. With spin−orbit coupling included, our findings reveal that ZrSbTe and HfSbTe exhibit a semiconducting behavior with narrow indirect band gaps of 0.10 eV, and 0.15 eV, respectively. Besides, the lattice dynamical properties revealed that the explored materials based on antimonide−tellurides are dynamically stable. On the basis of electronic structures, the thermoelectric properties were computed using the Landauer-Buttiker formula by considering both electron and phonon contributions in the transport properties calculation. We employed Green’s-function method based on the Green-Kubo-Mori formula, where the thermoelectric properties such as the electrical conductivity σ and thermopower α were estimated in terms of the correlation functions. The present work could be viewed as a significant amendment of the electronic nature of ZrSbTe and HfSbTe that were reported to be metallic in literature.