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Oxygen K-edge X-ray absorption spectra
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 …
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …
Quantum‐mechanical condensed matter simulations with CRYSTAL
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 …
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
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 …
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
In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of
vacancy‐ordered double perovskites Rb2XCl6 (X= Se, Ti) were explored theoretically. The …
vacancy‐ordered double perovskites Rb2XCl6 (X= Se, Ti) were explored theoretically. The …
Proximate spin liquid and fractionalization in the triangular antiferromagnet KYbSe2
The Heisenberg triangular-lattice quantum spin liquid and its phase transitions to nearby
magnetic orders have received much theoretical attention, but clear experimental …
magnetic orders have received much theoretical attention, but clear experimental …
Magnetic refrigeration material operating at a full temperature range required for hydrogen liquefaction
Magnetic refrigeration (MR) is a key technique for hydrogen liquefaction. Although the MR
has ideally higher performance than the conventional gas compression technique around …
has ideally higher performance than the conventional gas compression technique around …
BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
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 …
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 …
Double perovskites with their significance properties are considered to be promising
candidates for an extensive range of applications. Current research work includes the …
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
Lead-free halide double perovskite materials have recently attracted considerable interest
from the scientific community due to their vast potential in optoelectronic applications without …
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
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) …
Therefore, the optoelectronic, elastic and transport characteristics of Ba2XMoO6 (X= Zn, Cd) …