Oxygen K-edge X-ray absorption spectra

F Frati, MOJY Hunault, FMF De Groot - Chemical reviews, 2020‏ - ACS Publications
We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …

Quantum‐mechanical condensed matter simulations with CRYSTAL

R Dovesi, A Erba, R Orlando… - Wiley …, 2018‏ - Wiley Online Library
The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

[HTML][HTML] WIEN2k: An APW+ lo program for calculating the properties of solids

P Blaha, K Schwarz, F Tran, R Laskowski… - The Journal of …, 2020‏ - pubs.aip.org
The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications

S Al‐Qaisi, AM Mebed, M Mushtaq… - Journal of …, 2023‏ - Wiley Online Library
In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of
vacancy‐ordered double perovskites Rb2XCl6 (X= Se, Ti) were explored theoretically. The …

Proximate spin liquid and fractionalization in the triangular antiferromagnet KYbSe2

AO Scheie, EA Ghioldi, J **ng, JAM Paddison… - Nature Physics, 2024‏ - nature.com
The Heisenberg triangular-lattice quantum spin liquid and its phase transitions to nearby
magnetic orders have received much theoretical attention, but clear experimental …

Magnetic refrigeration material operating at a full temperature range required for hydrogen liquefaction

X Tang, H Sepehri-Amin, N Terada… - Nature …, 2022‏ - nature.com
Magnetic refrigeration (MR) is a key technique for hydrogen liquefaction. Although the MR
has ideally higher performance than the conventional gas compression technique around …

BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients

GKH Madsen, J Carrete, MJ Verstraete - Computer Physics …, 2018‏ - Elsevier
BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic
functions and the Onsager transport coefficients for extended systems using the linearized …

First-principles investigations of the mechanically and thermodynamically stable potassium-based double perovskites K2TlAsX6 (X= Cl, Br) for optoelectronic and …

J Munir, I Mursaleen, HM Ghaithan, Q ul Ain… - Materials Science and …, 2023‏ - Elsevier
Double perovskites with their significance properties are considered to be promising
candidates for an extensive range of applications. Current research work includes the …

DFT calculations on physical properties of the lead-free halide-based double perovskite compound Cs2CdZnCl6

M Caid, D Rached, S Al-Qaisi, Y Rached… - Solid State …, 2023‏ - Elsevier
Lead-free halide double perovskite materials have recently attracted considerable interest
from the scientific community due to their vast potential in optoelectronic applications without …

Study of mechanical, optical, and thermoelectric characteristics of Ba2XMoO6 (X = Zn, Cd) double perovskite for energy harvesting

S Al‐Qaisi, H Rached, TA Alrebdi… - Journal of …, 2023‏ - Wiley Online Library
The double perovskites are become the emerging aspirant to fulfill the demand of energy.
Therefore, the optoelectronic, elastic and transport characteristics of Ba2XMoO6 (X= Zn, Cd) …