Journal ArticleDOI
Electronic structure and electrical conduction by polaron hopping mechanism in A2LuTaO6 (A= Ba, Sr, Ca) double perovskite oxides
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TLDR
In this article, an impedance spectroscopy has been applied to explore electrical properties of polycrystalline double perovskite oxides A 2 LuTaO 6 (A = Ba, Sr, Ca, ALT) and A 2 O 3 was detected.About:
This article is published in Ceramics International.The article was published on 2017-10-01. It has received 32 citations till now. The article focuses on the topics: Grain boundary & Density of states.read more
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Effects of Co-substitution on the reactivity of double perovskite oxides LaSrFe2-xCoxO6 for the chemical-looping steam methane reforming
TL;DR: In this article, the double perovskite oxides (DPOs) LaSrFe2-xCoxO6 were investigated as oxygen carriers for the chemical looping steam methane reforming (CL-SMR).
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Dye sensitized solar cells go beyond using perovskite and spinel inorganic materials: A review
TL;DR: In this paper , a comprehensive review on using the perovskite and spinel materials in photoanodes of DSSCs was performed and it was shown that the power conversion efficiency of the fabricated DSSC were enhanced upon employing certain amounts of the pervskite or spinel material.
Journal Article
Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment
TL;DR: In this paper, the structural and electronic properties of cerium orthophosphate (CePO 4 ) were calculated using density functional theory (DFT) with the local spin density approximation (LSDA+U), with and without gradient corrections (GGA•(PBE)+U), and compared to X-ray diffraction and photoemission spectroscopy measurements.
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SrCo0.8Ti0.1Ta0.1O3-δ perovskite: A new highly active and durable cathode material for intermediate-temperature solid oxide fuel cells
Hongxia Gu,Meigui Xu,Yu-Fei Song,Chuan Zhou,Chao Su,Wei Wang,Ran Ran,Wei Zhou,Zongping Shao,Zongping Shao +9 more
TL;DR: In this article, a perovskite SrCo0.8Ti0.1Ta 0.1O3-δ (SCTT) is developed by co-doping titanium and tantalum into the B-site of parent SrCoO3 oxide, which may tackle this problem.
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Time─temperature superposition in the grain and grain boundary response regime of A2HoRuO6(A = Ba, Sr, Ca) double perovskite ceramics: a conductivity spectroscopic analysis
TL;DR: In this article, a universal scaling factor for grain and grain boundary responses has been explored in the ac conductivity domain for polycrystalline double perovskite oxides A2HoRuO6 (AHR; A = Ba, Sr, Ca).
References
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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.
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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.
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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.
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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.
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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.