Journal ArticleDOI
Ab-initio study of Nb-based complex materials: A new class of materials for optoelectronic applications
Zeesham Abbas,Kisa Fatima,Syed Hassan Abbas Jaffery,Asif Ali,Hafiz Hamid Raza,Shabbir Muhammad,Hamed Algarni,Sajjad Hussain,Jongwan Jung +8 more
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In this paper , the electronic, optical and spintronic properties of Nb-based complex materials NaNdANbO 6 F (A= Ti, Zr, Co, Ni) were studied by using density functional theory (DFT) calculations.About:
This article is published in Journal of Computational Science.The article was published on 2022-07-01. It has received 9 citations till now. The article focuses on the topics: Computer science & Ab initio.read more
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A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications
TL;DR: In this article , a first-principles calculation based on DFT investigations on the structural, optoelectronic, and thermoelectric characteristics of the newly designed pyrochlore oxides La2Tm2O7 (Tm = Hf, Zr) is presented.
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Metallic boro-carbides of A2BC (A = Ti, Zr, Hf and W): a comprehensive theoretical study for thermo-mechanical and optoelectronic applications
TL;DR: In this article , the state-of-the-art density functional theory (DFT) was used to study the properties of the A2BC (A = Ti, Zr, Hf, and W) compounds.
Journal ArticleDOI
First-Principles Calculations to Investigate Structural, Electronic, Optical and Magnetic Properties of Pyrochlore Oxides Eu2Tm2O7 (Tm = Hf, Sn, Zr) for Energy Applications
Zeesham Abbas,Adeela Naz,Sajjad Hussain,Shabbir Muhammad,Hamed Algarni,Ahsan Ali,Jongwan Jung +6 more
TL;DR: In this paper , three pyrochlore oxides, Eu2Tm2O7 (Tm = Hf, Sn, Zr), were analyzed for their magnetic, optical and electronic properties using ab-initio calculations within the context of density functional theory.
Journal ArticleDOI
Supercapacitor with highly efficient rare earth metal conjugated transition metal chalcogenide photoactive electrode In:SnO2/Nd2S3:Ni9S8:Co9S8
First principles quantum analysis of structural, electronic, optical and thermoelectric properties of XCu2GeQ4 (X = Ba, Sr and Q = S, Se) for energy applications
Muhammad Abu Bakr,Zeesham Abbas,Adeela Naz,Hafiz M. W. Khalil,Muhammad Asghar Khan,Honggyu Kim,Karim Khan,Mohamed Ouladsmane,Shania Rehman,Deok‐kee Kim,Muhammad Farooq Khan +10 more
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
TL;DR: For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even though the density functional solutions do not.
Journal ArticleDOI
Optical Properties and Electronic Structure of Amorphous Germanium
Jan Tauc,R. Grigorovici,A. Vancu +2 more
TL;DR: In this article, the optical constants of amorphous Ge were determined for the photon energies from 0.08 to 1.6 eV, and the absorption is due to k-conserving transitions of holes between the valence bands as in p-type crystals.
Journal ArticleDOI
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.
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Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential.
Fabien Tran,Peter Blaha +1 more
TL;DR: This semilocal exchange potential, which recovers the local-density approximation for a constant electron density, mimics very well the behavior of orbital-dependent potentials and leads to calculations which are barely more expensive than LDA calculations, which can be applied to very large systems in an efficient way.
Journal ArticleDOI
Retarded field calculation of electron energy loss in inhomogeneous dielectrics
TL;DR: In this article, the exact solution of Maxwell's equations in the presence of arbitrarily shaped dielectrics is expressed in terms of surface-integral equations evaluated at the interfaces, and the electromagnetic field induced by the passage of an external electron is then calculated by self-consistently obtained boundary charges and currents.
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