Journal ArticleDOI
Photophysical electronic structure of double-perovskites A2GdTaO6 (A = Ba and Sr)
TLDR
In this paper, a density functional theory calculation of double perovskite oxides was performed with the Vienna ab initio Simulation Package to understand the electronic structure of the systems.About:
This article is published in Journal of Alloys and Compounds.The article was published on 2015-11-05. It has received 6 citations till now. The article focuses on the topics: Ionic bonding & Density functional theory.read more
Citations
More filters
Journal ArticleDOI
Rare earth double perovskites: a fertile soil in the field of perovskite oxides
TL;DR: In this article, the authors summarize the compositions, syntheses, and applications of rare earth A2B′B′−O6 double perovskites and hope that it will encourage more researchers to enter this emerging area.
Journal ArticleDOI
Photocatalytic properties of a new Z-scheme system BaTiO3/In2S3 with a core-shell structure
Kaili Wei,Baolai Wang,Jiamin Hu,Fuming Chen,Qing Hao,Guannan He,Yinzhen Wang,Wei Li,Jun-Ming Liu,Qinyu He +9 more
TL;DR: In this article, a core-shell-heterojunction-structured Z-scheme system BaTiO3@In2S3 (BT@IS) was designed and synthesized through a hydrothermal method.
Journal ArticleDOI
Preparation and conductive properties of double perovskite Ba3Sr1+xTa2−xO9−δ and application for hydrogen sensor
TL;DR: In this paper, double perovskite proton conductors were fabricated at 1400°C for 10h and further sintered at 1650°C via a solid-state reaction process.
Journal ArticleDOI
First-principles calculations of crystal structure, electronic structure and optical properties of Ba 2 RETaO 6 (RE = Y, La, Pr, Sm, Gd)
TL;DR: In this article, the relationship between the electronic structure and optical properties was explored based on first-principles calculation, and the calculated lattice parameters were in good agreement with the previously reported values.
Journal ArticleDOI
Synthesis and photoluminescence studies of novel double-perovskite phosphors, Ba2GdTaO6:Eu3+ for WLEDs
TL;DR: A series of double-perovskite type red emitting phosphors, Ba2Gd1-xTaOO6:xEu3+ were synthesized via solid-state reaction route as mentioned in this paper.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.