Delocalization error: The greatest outstanding challenge in density‐functional theory
Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …
molecules and materials with the expectation of high accuracy. However, in certain …
[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 …
Optoelectronic and Thermoelectric Properties of the Perovskites: NaSnX3 (X = Br or I)—A DFT Study
This paper explores the photovoltaic and thermoelectric properties of composites consisting
of NaSnX3 (X= Br or I). The study uses density functional theory in conjunction with the …
of NaSnX3 (X= Br or I). The study uses density functional theory in conjunction with the …
First-principles calculations to investigate structural, optoelectronics and thermoelectric properties of lead free Cs2GeSnX6 (X= Cl, Br)
In the present investigation, we examined the structural, elastic, electronic, optical as well as
thermoelectric features of Cs 2 GeSnX 6 (X= Cl, Br) double perovskite compounds …
thermoelectric features of Cs 2 GeSnX 6 (X= Cl, Br) double perovskite compounds …
Electronic and thermoelectric properties of the layered Zintl phase CaIn2P2: first-principles calculations
We have studied the do** concentration dependence of the thermoelectric (TE) properties
for the n-and p-doped CaIn2P2 layered Zintl phase at two fixed temperatures: T= 600 and …
for the n-and p-doped CaIn2P2 layered Zintl phase at two fixed temperatures: T= 600 and …
First-principle investigations on optoelectronics and thermoelectric properties of lead-free Rb2InSbX6 (X = Cl, Br) double perovskites: for renewable energy …
In the current study, we analyzed the structural, mechanical, optoelectronics as well as
transport characteristics of double perovskite Rb2InSbX6 (X= Cl, Br) employing the FP …
transport characteristics of double perovskite Rb2InSbX6 (X= Cl, Br) employing the FP …
Lead-free double perovskites Rb2TlSbX6 (X= Cl, Br, and I) as an emerging aspirant for solar cells and green energy applications
This study utilized the WIEN2k simulation program to examine the structural, mechanical,
thermodynamic, optoelectronic, and thermoelectric characteristics of lead-free double …
thermodynamic, optoelectronic, and thermoelectric characteristics of lead-free double …
Heterophase fcc-2H-fcc gold nanorods
The crystal phase-based heterostructures of noble metal nanomaterials are of great
research interest for various applications, such as plasmonics and catalysis. However, the …
research interest for various applications, such as plasmonics and catalysis. However, the …
Density Functional Study of Cubic, Tetragonal, and Orthorhombic CsPbBr3 Perovskite
Cesium lead bromide (CsPbBr3) perovskite has recently gained significance owing to its
rapidly increasing performance when used for light-emitting devices. In this study, we used …
rapidly increasing performance when used for light-emitting devices. In this study, we used …
First principles studies on optoelectronics and transport properties of KSrY (Y= Sb, Bi) for renewable energy application
Currently, producing equipment and goods of all kinds that are economical, energy-efficient,
and ecologically friendly is the main objective. In this study, an attempt has been made to …
and ecologically friendly is the main objective. In this study, an attempt has been made to …