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General performance of density functionals
The density functional theory (DFT) foundations date from the 1920s with the work of
Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s …
Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s …
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) …
An accurate prediction of electronic structure, mechanical stability and optical response of BaCuF3 fluoroperovskite for solar cell application
This study utilizes the first-principles modelling approach based on the density functional
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
theory (DFT) framework to investigate the structural, mechanical, and optoelectronic …
Probing the physical properties of M 2 LiCeF 6 (M= Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework
Herein, the optoelectronic, structural, thermoelectric, and elastic characteristics of M2LiCeF6
(M= Rb and Cs) double perovskite compounds were investigated using ab initio modeling in …
(M= Rb and Cs) double perovskite compounds were investigated using ab initio modeling in …
A density functional theory study of the structural, mechanical, optoelectronics and thermoelectric properties of InGeX3 (X= F, Cl) perovskites
Structural, electronic, lattice dynamics, optical, elastic, and thermoelectric features of Indium
based Perovskite InGeX 3 (X= F, Cl) are studied by using WIEN2k code within density …
based Perovskite InGeX 3 (X= F, Cl) are studied by using WIEN2k code within density …
First-principles calculations to investigate electronic, structural, optical, and thermoelectric properties of semiconducting double perovskite Ba2YBiO6
This paper presents a computational analysis of some physical properties of Ba 2 YBiO 6
double perovskite, using full potential density functional theory (DFT) calculations. Our study …
double perovskite, using full potential density functional theory (DFT) calculations. Our study …
A comprehensive first-principles study on the physical properties of Sr2ScBiO6 for low-cost energy technologies
This paper presents a thorough first-principles investigation of the physical attributes of the
double perovskite (DP) oxide, Sr2ScBiO6. The calculated lattice constant and the bond …
double perovskite (DP) oxide, Sr2ScBiO6. The calculated lattice constant and the bond …
[ספר][B] Density functional theory
E Engel - 2011 - Springer
This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …
University of Munich more than a decade ago. The course was based on the classic texts by …
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
We construct a generalized gradient approximation (GGA) for the density n xc (r, r+u) at
position r+u of the exchange-correlation hole surrounding an electron at r, or more precisely …
position r+u of the exchange-correlation hole surrounding an electron at r, or more precisely …
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 …