First-principles study of the structural and optoelectronic properties of ANbO3 (A = Na, K and Rb) in four crystal phases
Muhammad Saeed,Paul H Rutherford,Akbar Ali,Izaz Ul Haq,Shabbir Muhammad,Aijaz Rasool Chaudhry,Altaf ur Rehman,Zahid Ali,Saifeldin M. Siddeeg,Imad Khan +9 more
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TLDR
In this article, structural and optoelectronic properties of alkali niobates were investigated in different crystal structures e.g. cubic, tetragonal, orthorhombic and rhombohedral using generalized gradient approximation (GGA), GGA with Hubbard potential and modified Becke-Johnson (mBJ) approach.About:
This article is published in Materials Science in Semiconductor Processing.The article was published on 2022-03-01 and is currently open access. It has received 8 citations till now. The article focuses on the topics: Orthorhombic crystal system & Band gap.read more
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First-principles structural, elastic and optoelectronics study of sodium niobate and tantalate perovskites
Shaukat Ali Khattak,Saikh Mohammad Wabaidur,Md. Ataul Islam,Mudasser Husain,Irfan Ullah,Syed Zulfiqar,Gul Rooh,Nasir Rahman,Muhammad Salman Khan,Gulzar Khan,Tahirzeb Khan,Benabdellah Ghlamallah +11 more
TL;DR: In this paper , the first-principles approach based on density functional theory, coded within WIEN2K, has been used to study the alkali-based niobate (NaNbO3) and tantalate perovskites.
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DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure
TL;DR: In this paper , a detailed analysis on one of experimentally synthesized perovskite structure Ba2ErNbO6 and in related to Ba2TmNBO6 within the realm of unified density functional theory is presented.
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A tailored direct-to-indirect band structure transition in double perovskite oxides influences its photocatalysis efficiency
TL;DR: In this article , stable Ru-doped Ba2HoSbO6 (BHSR) complex perovskites with promising photocatalytic properties and a bandgap that is tunable in the UV-Vis region were explored.
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Investigation of external isotropic pressure effect on widening of bandgap, mechanical, thermodynamic, and optical properties of rubidium niobate using first-principles calculations for photocatalytic application
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Analysis of XGaO3 (X = Ba and Cs) cubic based perovskite materials for photocatalytic water splitting applications: a DFT study
Abdullah M. Asiri,Muhammad Shahzad,Shoukat Hussain,Kai Zhu,Sher Bahadar Khan,Khalid A. Alamry,Soliman Yahya Alfifi,Hadi M. Marwani +7 more
TL;DR: In this article , a density functional theory (DFT) based CASTEP software with ultrasoft pseudo-potential plane-wave and Generalized Gradient Approximation and Perdew Burke Ernzerhof exchange correlation functional (GGA-PBE) was used to depict electrical, optical, mechanical, and structural properties of XGaO3 (X = Ba and Cs) compounds.
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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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Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
TL;DR: Two organolead halide perovskite nanocrystals were found to efficiently sensitize TiO(2) for visible-light conversion in photoelectrochemical cells, which exhibit strong band-gap absorptions as semiconductors.
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Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
Sergei L. Dudarev,Gianluigi A. Botton,Sergey Y. Savrasov,Colin J. Humphreys,Adrian P. Sutton +4 more
TL;DR: In this article, the authors improved the description of both electron energy loss spectra and parameters characterizing the structural stability of the material compared with local spin density functional theory by taking better account of electron correlations in the $3d$ shell of metal ions in nickel oxide.
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
John P. Perdew,Adrienn Ruzsinszky,Gábor I. Csonka,Oleg A. Vydrov,Gustavo E. Scuseria,Lucian A. Constantin,Xiaolan Zhou,Kieron Burke +7 more
TL;DR: A revised Perdew-Burke-Ernzerhof generalized gradient approximation is introduced that improves equilibrium properties of densely packed solids and their surfaces.
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Band theory and Mott insulators: Hubbard U instead of Stoner I.
TL;DR: A form for the exchange-correlation potential in local-density band theory, appropriate for Mott insulators, and finds that all late-3d-transition-metal monoxides, as well as the parent compounds of the high-${\mathit{T}$ compounds, are large-gap magnetic insulators of the charge-transfer type.