Ab initio calculations of structural stability, thermodynamic and elastic properties of Ni, Pd, Rh, and Ir at high pressures
NA Smirnov - Journal of Applied Physics, 2023 - pubs.aip.org
This paper presents results of a comprehensive study from first principles into the properties
of Ni, Pd, Rh, and Ir crystals under pressure. We calculated elastic constants, phonon …
of Ni, Pd, Rh, and Ir crystals under pressure. We calculated elastic constants, phonon …
Enhanced DFT predictions of the structural and optoelectronic properties of MoTe2 for high performance photodetection: Application to GW-based functionals and …
Molybdenum ditelluride (MoTe 2) is a promising two-dimensional material with ultimate
prospective usage in high performance photodetection devices. In this study, we elucidate …
prospective usage in high performance photodetection devices. In this study, we elucidate …
Ab initio thermodynamic properties of iridium: A high-pressure and high-temperature study
The high-pressure and high-temperature thermodynamic properties of iridium are studied
using density functional theory in combination with the quasi-harmonic approximation …
using density functional theory in combination with the quasi-harmonic approximation …
AB INITIO SIMULATION OF THE STRUCTURAL, ELECTRONIC, MECHANICAL AND ELASTIC PROPERTIES OF SOME TRANSITION METALS: YTTRIUM (Yt) AND …
O Enaroseha, GK Agbajor, OJ Vwavware… - 2023 - osf.io
We analyzed theoretically from first principle the structural, thermodynamic, electrical and
mechanical properties of Yttrium and Scandium. We used the Density Functional theory to …
mechanical properties of Yttrium and Scandium. We used the Density Functional theory to …