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在“Elsevier电子期刊”中，命中：47条，耗时：0.0159906 秒

在所有数据库中总计命中：84条

1.Towards band gap engineering in skutterudites: The role of X₄ rings geometry in CoSb₃-RhSb₃ system

作者：Andrzej Koleżyński ; ^{andrzej.kolezynski@agh.edu.pl" class="auth_mail" title="E-mail the corresponding author} ; Wojciech Szczypka

关键词：Skutterudites ; WIEN2k DFT calculations ; Electronic structure ; Bader's QTAiM analysis

刊名：Journal of Alloys and Compounds

出版年：2017

2.TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials

关键词：Many-body physics ; Strongly-correlated electrons ; Dynamical mean-field theory ; ab-initio calculations

刊名：Computer Physics Communications

出版年：2016

3.Full-potential calculations of structural and optoelectronic properties of cubic indium gallium arsenide semiconductor alloys

作者：Moufdi Hadjab^a ; ^b ; ^{moufdi84@yahoo.fr" class="auth_mail" title="E-mail the corresponding author} ; Smail Berrah^c ; Hamza Abid^a ; Mohamed Issam Ziane^d ; Hamza Bennacer^e ; Battal Gazi Yalcin^f

关键词：Ab-initio ; DFT ; Cubic ; InxGa1 ; &minus ; ; xAs alloys ; Structural parameters ; Optoelectronic properties

刊名：Optik - International Journal for Light and Electron Optics

出版年：2016

4.First-principles study of the electronic structure of a superstoichiometric rare earth dihydride GdH_2.25

作者：Z. Ayat ; ^{zahia07ayat@yahoo.fr" class="auth_mail" title="E-mail the corresponding author} ; A. Boukraa ; B. Daoudi

关键词：rare-earth dihydrides ; GdH2.25 ; density functional theory ; ab initio calculations ; WIEN2k

刊名：Journal of Rare Earths

出版年：2016

5.First principles study of the spin-orbit interaction effect on the opto-electric properties of lead telluride

作者：Bahroz Rashid ; Muhammad Hilal ; Shah Haider Khan ; Afzal Khan ; ^{afzal_khan@upesh.edu.pk" class="auth_mail" title="E-mail the corresponding author}

关键词：Density functional theory ; Modified Becke&ndash ; Johnson potential ; Spin&ndash ; orbit interaction

刊名：Materials Science in Semiconductor Processing

出版年：2016

6.Effect of oxygen substitution on the optoelectronic properties of the ternary ZnSe_1-xO_x alloys

作者：I. Sekkiou^a ; ^b ; ^{imene3129@hotmail.fr" class="auth_mail" title="E-mail the corresponding author} ; H. Benoudnine^b ; ^c ; ^{hbenoudnine@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; A. Boukortt^a ; ^b ; ^{boukortt@yahoo.fr" class="auth_mail" title="E-mail the corresponding author} ; Y. Zidi^d ; ^{youcefzidi520@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：LED ; Alloys ; FP-LAPW ; Electronic proprieties ; Optical proprieties

刊名：Optik - International Journal for Light and Electron Optics

出版年：2016

7.Investigating and comparison of electronic and optical properties of MgO nanosheet in (100) and (111) structural directions based on the density functional theory

作者：A. Akhtar ; ^{arsalan_akhtar@outlook.com" class="auth_mail" title="E-mail the corresponding author} ; R. Pilevarshahri ; Mohammad Reza Benam

关键词：MgO (111) nanosheet ; MgO (100) nanosheet ; Electronic properties ; Optical properties ; Dielectric function ; Refractive index

刊名：Physica B: Physics of Condensed Matter

出版年：2016

8.Chalcogenides-based quantum dots: Optical investigation using first-principles calculations

作者：Y. Al-Douri^a ; ^b ; ^{yaldouri@yahoo.com" class="auth_mail" title="E-mail the corresponding author} ; H. Khachai^c ; R. Khenata^d ; ^e

关键词：81.07.Ta ; 77.84.Bw ; 78.66.Hf

刊名：Materials Science in Semiconductor Processing

出版年：2015

9.Ab initio study of the structural, electronic and optical properties of BAs and BN compounds and BN_xAs_{1鈭?span style='font-style: italic'>x} alloys

作者：M. Guemou ; A. Abdiche ; R. Riane ; R. Khenata

关键词：FP-LAPW ; DFT ; Wien2k ; Boron compound ; BN ; BNAs

刊名：Physica B

出版年：1 March, 2014

10.NMR study of the LiMnPO₄¡¤OH and MPO₄¡¤H₂O (M=Mn, V) homeotypic phases and DFT calculations

作者：A. Castets^a ; ^b ; D. Carlier^a ; ^b ; ^{carlier@icmcb-bordeaux.cnrs.fr} ; Y. Zhang^c ; F. Boucher^c ; N. Marx^a ; ^b ; R. Gautier^d ; E. Le Fur^d ; L. Le Pollè ; s^d ; L. Croguennec^a ; ^b ; M. Mé ; né ; trier^a

关键词：Lithium battery electrodes ; Fermi contact ; MAS NMR ; DFT calculations ; GGA+U ; Tavorite

刊名：Solid State Nuclear Magnetic Resonance

出版年：2012

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