Meta-GGA SCAN functional in the prediction of ground state properties of magnetic materials: Review of the current state
V Sokolovskiy, D Baigutlin, O Miroshkina… - Metals, 2023 - mdpi.com
In this review, we consider state-of-the-art density functional theory (DFT) investigations of
strongly correlated systems performed with the meta-generalized gradient approximation …
strongly correlated systems performed with the meta-generalized gradient approximation …
Understanding the Irreversible Reaction Pathway of the Sacrificial Cathode Additive Li6CoO4
The use of a sacrificial cathode additive that contains a large amount of lithium is one
potential solution to compensate for the irreversible capacity loss associated with next …
potential solution to compensate for the irreversible capacity loss associated with next …
Structural, electronic, optical and mechanical properties of oxide-based perovskite ABO3 (A= Cu, Nd and B= Sn, Sc): A DFT study
The structural, electronic, optical and mechanical properties for oxide-based cubic
perovskites ABO 3 (A= Nd, Cu and B= Sc, Sn) were investigated employing density …
perovskites ABO 3 (A= Nd, Cu and B= Sc, Sn) were investigated employing density …
Enhanced visible light photocatalytic performance of Sr0. 3 (Ba, Mn) 0.7 ZrO3 perovskites anchored on graphene oxide
In search of better materials for visible light photocatalytic performance, perovskite Sr 0.3
(Ba/Mn) 0.7 ZrO 3 nanopowders anchored on graphene oxide were synthesized for the …
(Ba/Mn) 0.7 ZrO 3 nanopowders anchored on graphene oxide were synthesized for the …
Scale-up solutions of 2D perovskite photovoltaics: Insights of multiscale structures
Two-dimensional (2D) perovskites assembled with hydrophobic bulky organic cations
demonstrate much enhanced ambient stability and anisotropic carrier transport, making their …
demonstrate much enhanced ambient stability and anisotropic carrier transport, making their …
Density functional theory modeling of critical properties of perovskite oxides for water splitting applications
Water splitting (WS) driven by solar energy is considered as a promising strategy to produce
renewable hydrogen from water with minimal environmental impact. Realization of large …
renewable hydrogen from water with minimal environmental impact. Realization of large …
Physical properties of elastically and thermodynamically stable magnetic AcXO3 (X= Cr, Fe) perovskite oxides: a DFT investigation
Spin-polarized calculations of mechanical, electronic structure, phonon, optical and
magnetic properties of AcXO 3 (X= Cr, Fe) perovskite oxides (POs) has been computed …
magnetic properties of AcXO 3 (X= Cr, Fe) perovskite oxides (POs) has been computed …
Tuning the thermoelectric and optoelectronic attributes of lead-free novel fluoroperovskites Cs2BB'F6 (B= Rb, In, Na and B'= Ir, As, Rh): A first-principles investigation
Cesium-based double perovskite materials have generated significant interest because of
their fascinating prospects in various optoelectronic and thermoelectric uses. In this …
their fascinating prospects in various optoelectronic and thermoelectric uses. In this …
Structural, electronic, magnetic and elastic properties of xenon-based fluoroperovskites XeMF 3 (M= Ti, V, Zr, Nb) via DFT studies
In this work, the structural, electronic, magnetic and elastic properties of the xenon-based
fluoroperovskites XeMF3 (M= Ti, V, Zr, Nb) have been studied using density functional …
fluoroperovskites XeMF3 (M= Ti, V, Zr, Nb) have been studied using density functional …
Theoretical studies on phase stability, electronic, optical, mechanical and thermal properties of chalcopyrite semiconductors HgXN2 (X= Si, Ge and Sn): a …
In this study, the ground state physical properties of Hg-based chalcopyrite semiconductors,
HgXN 2 (X= Si, Ge and Sn), are investigated using the density functional theory (DFT), which …
HgXN 2 (X= Si, Ge and Sn), are investigated using the density functional theory (DFT), which …