Anion-centered tetrahedra in inorganic compounds
SV Krivovichev, O Mentre, OI Siidra, M Colmont… - Chemical …, 2013 - ACS Publications
It is a common procedure in the description and evaluation of structures of inorganic
compounds to consider them in terms of coordination of cations, ie, as extended arrays of …
compounds to consider them in terms of coordination of cations, ie, as extended arrays of …
Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials
Crystal‐graph attention neural networks have emerged recently as remarkable tools for the
prediction of thermodynamic stability. The efficacy of their learning capabilities and their …
prediction of thermodynamic stability. The efficacy of their learning capabilities and their …
First-principles investigations of Ba2NaIO6 double perovskite semiconductor: material for low-cost energy technologies
The investigations on the physical properties of the Ba 2 NaIO 6 double perovskite, in this
work, are presented. These investigations are carried out using WIEN2k computational code …
work, are presented. These investigations are carried out using WIEN2k computational code …
First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X= Br, I)
We present a comprehensive first-principles study on the physical properties of the lead-free
double perovskites halides, Cs 2 LiYX 6 (X= Br, I). Our calculated results of lattice constants …
double perovskites halides, Cs 2 LiYX 6 (X= Br, I). Our calculated results of lattice constants …
First-principles study of structural, elastic, optoelectronic and thermoelectric properties of B-site-ordered quadruple perovskite Ba4Bi3NaO12
M Khuili, M Bounbaa, N Fazouan… - Journal of Solid State …, 2023 - Elsevier
In this study, we have investigated the properties of a new quadruple type perovskite, Ba 4
Bi 3 NaO 12, with a 3: 1 ratio on the B site using density functional theory and its …
Bi 3 NaO 12, with a 3: 1 ratio on the B site using density functional theory and its …
Predicting structural, optoelectronic and mechanical properties of germanium based AGeF3 (A = Ga and In) halides perovskites using the DFT computational …
The increasing research of advanced materials with tremendous compositional and
structural degrees of variation, identifying and discovering new materials for a specific …
structural degrees of variation, identifying and discovering new materials for a specific …
High pressure study of structural and electronic properties of calcium chalcogenides
The structural and electronic properties of calcium chalcogenides CaX (X= S, Se, Te) under
high pressure have been investigated using the full potential linearized augmented plane …
high pressure have been investigated using the full potential linearized augmented plane …
FP-APW+ lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects
The effect of high-pressures on the structural and elastic properties of XP zinc-blende
compounds, with X= B, Al, Ga and In, has been investigated using the full-potential …
compounds, with X= B, Al, Ga and In, has been investigated using the full-potential …
Ab initio study of structural and electronic properties of III-arsenide binary compounds
A density-functional theory study of structural and electronic properties of III-arsenide
compounds BAs, AlAs, GaAs and InAs, is presented. For the exchange-correlation potential …
compounds BAs, AlAs, GaAs and InAs, is presented. For the exchange-correlation potential …
Lattice Instability and Ultralow Lattice Thermal Conductivity of Layered PbIF
N Yedukondalu, A Shafique… - … Applied Materials & …, 2022 - ACS Publications
Understanding the interplay between various design strategies (for instance, bonding
heterogeneity and lone pair induced anharmonicity) to achieve ultralow lattice thermal …
heterogeneity and lone pair induced anharmonicity) to achieve ultralow lattice thermal …