First-principles study on the structural, electronic, elastic, optical and thermodynamic properties of double antiperovskites X6BiSbN2 (X= Mg, Ca, Sr)

HX Gao, DY Hu, TY Tang, QQ Liang, Q Dai… - Journal of Physics and …, 2024 - Elsevier
The perovskite materials have been widely used because of their excellent properties.
Based on density functional theory, the structural, electronic, elastic, optical and …

High-throughput screening of Ruddlesden–Popper perovskites with layer-dependent mechanical and thermal properties using DFT calculations

B Liu, H Zhou, J Zhao, M Lai, Y Liu, Q Li… - Journal of Materials …, 2025 - pubs.rsc.org
Two-dimensional (2D) Ruddlesden–Popper perovskites have recently shown great promise
in photovoltaics, thermoelectrics, catalysis and other energy applications owing to their …

Influence of iron insertion in phase and Raman spectra of sol–gel-derived Ruddlesden Popper-type Sr2(Ce1-xFex)O4 (x = 0–1.0) powders

P Kumar, SK Jaiswal - Applied Physics A, 2023 - Springer
Ruddlesden Popper-type (RP-type) oxides have been attracted due to their immense
applications in oxygen separation, antennas, luminescence, catalysts, lithium-ion battery …

Role of Covalency on the Metal‐Insulator Behavior of BaPbO 3 \rmBaPbO_3 and Ba 2 PbO 4 \rmBa_2\rmPbO_4

S Choudhary, R Raghunathan - Advanced Theory and …, 2024 - Wiley Online Library
Abstract BaPbO 3 \rmBaPbO_3 (BPO) and Ba 2 PbO 4 \rmBa_2\rmPbO_4 (B2PO) are two
sister compounds with identical valence configuration. However, BPO is reported to be …

Lattice vibrations of the Ruddlesden-Popper compounds barium orthorhodate, barium orthoiridate, barium orthoplumbate, and barium orthostannate in tetragonal …

N Saini, R **dal, A Tripathi - Spectroscopy Letters, 2022 - Taylor & Francis
The investigation of the Raman and Infrared phonons has been done for the tetragonal
Ruddlesden-Popper compounds Barium Orthorhodate, Barium Orthoiridate, Barium …

DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH2

Qasimullah - Journal of Molecular Modeling, 2025 - Springer
Context Vanadium hydride is of significant interest because of its potential applications in
thermoelectric materials and hydrogen storage technologies. Understanding its structural …

Electronic, thermoelectric and magnetic properties of ternary telluride KAlTe2 and KInTe2 from theoretical perspective

Z Ullah, M Amir, A Bazilla, S Ullah, U Shahzad, N Ullah… - Next Research, 2024 - Elsevier
First principles study has been applied to the anisotropic ternary KAlTe 2 and KInTe 2
materials. The energy of each material is optimized to the ground level through WIEN2k …

Electronic Nature and Thermoelectric Characteristics of Cubic LaPb3 LaIn3 and LaTl3 Compounds: B3PW91 Approach

Q Mardan, I Ullah, M Irfan - London Journal of Physics, 2024 - londonjphysics.org
In this paper the structural, electronic and transport properties of the strongly correlated
intermetallics LaX 3 (X= Pb, In and Tl) in the space group Pm-3m (221) have been …

[CITAS][C] Transport Properties of Ternary KAlTe2 and KInTe2 Using Density Functional Theory

Z Javed, BS Khan, G Nasar, G Farid - Journal of Materials and Physical Sciences, 2024