Density functional theory calculation of the electronic structure ofBa0.5Sr0.5TiO3:Photoluminescent properties and structural disorder

E. Longo; E. Orhan; F. M. Pontes; C. D. Pinheiro; E. R. Leite; J. A. Varela; P. S. Pizani; T. M. Boschi; F. Lanciotti; A. Beltrán; J. Andrés

doi:10.1103/physrevb.69.125115

Density functional theory calculation of the electronic structure ofBa0.5Sr0.5TiO3:Photoluminescent properties and structural disorder

Physical Review B ◽

10.1103/physrevb.69.125115 ◽

2004 ◽

Vol 69 (12) ◽

Cited By ~ 86

Author(s):

E. Longo ◽

E. Orhan ◽

F. M. Pontes ◽

C. D. Pinheiro ◽

E. R. Leite ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Structural Disorder ◽

Functional Theory ◽

Theory Calculation

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Effects of doping Na and Cl atom on electronic structure of silicene: Density functional theory calculation

10.1063/1.5030880 ◽

2018 ◽

Author(s):

Mauludi Ariesto Pamungkas ◽

Kafi Sobirin ◽

Abdurrouf

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Theory Calculation ◽

Cl Atom

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Investigation of electronic structure of amorphous niobium oxide based on the density functional theory calculation of crystalline niobium pentoxide polymorphs

Journal of the Ceramic Society of Japan ◽

10.2109/jcersj2.16180 ◽

2016 ◽

Vol 124 (12) ◽

pp. 1221-1225 ◽

Cited By ~ 3

Author(s):

Chinatsu OKI ◽

Go SAJIKI ◽

Shinichi SAKIDA ◽

Yasuhiko BENINO ◽

Tokuro NANBA

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Niobium Oxide ◽

Density Functional Theory Calculation ◽

Niobium Pentoxide ◽

Functional Theory ◽

The Density Functional Theory ◽

Theory Calculation

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Prediction of electronic structure, dielectric and thermodynamical properties of flurbiprofen by density functional theory calculation

Karbala International Journal of Modern Science ◽

10.1016/j.kijoms.2017.10.001 ◽

2018 ◽

Vol 4 (1) ◽

pp. 12-20 ◽

Cited By ~ 8

Author(s):

G.W. Ejuh ◽

M.T. Ottou Abe ◽

F. Tchangwa Nya ◽

J.M.B. Ndjaka

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Thermodynamical Properties ◽

Theory Calculation

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The Electronic Structure and Formation Energies of Ni-doped CuAlO 2 by Density Functional Theory Calculation

Chinese Physics Letters ◽

10.1088/0256-307x/31/3/037101 ◽

2014 ◽

Vol 31 (3) ◽

pp. 037101 ◽

Cited By ~ 4

Author(s):

Ying Xu ◽

Fei Li ◽

Wei Sheng ◽

Guo-Zheng Nie ◽

Ding-Wang Yuan

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Theory Calculation ◽

Formation Energies

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Density Functional Theory Calculation on Electronic Structure and Optical Properties of Copper Doped SnO2

Proceedings of the 2015 International Conference on Materials, Environmental and Biological Engineering ◽

10.2991/mebe-15.2015.123 ◽

2015 ◽

Author(s):

Weigen Wu

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

Theory Calculation

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Electronic structure of Alq3 and Liq using soft X-ray spectroscopy and density functional theory calculation

Current Applied Physics ◽

10.1016/j.cap.2021.06.010 ◽

2021 ◽

Author(s):

Yoo Kyung Park ◽

Bo Kyung Ryu ◽

Juhyeok Kim ◽

Soryeong Yeo ◽

Chang Suk Oh ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

X Ray ◽

Theory Calculation

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Corrosion-induced microstructure degradation of copper in sulfide-containing simulated anoxic groundwater studied by synchrotron high-energy X-ray diffraction and ab-initio density functional theory calculation

Corrosion Science ◽

10.1016/j.corsci.2021.109390 ◽

2021 ◽

Vol 184 ◽

pp. 109390

Author(s):

Fan Zhang ◽

Cem Örnek ◽

Min Liu ◽

Timo Müller ◽

Ulrich Lienert ◽

...

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculation ◽

High Energy ◽

X Ray Diffraction ◽

Functional Theory ◽

X Ray ◽

Theory Calculation

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Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

Journal of Materials Chemistry C ◽

10.1039/d0tc04998k ◽

2021 ◽

Vol 9 (12) ◽

pp. 4316-4321

Author(s):

L.-B. Meng ◽

S. Ni ◽

Z. M. Zhang ◽

S. K. He ◽

W. M. Zhou

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dirac Cone ◽

Functional Theory ◽

Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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Excited state structural dynamics and Herzberg–Teller coupling of tetraphenylporphine explored via resonance Raman spectroscopy and density functional theory calculation

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2009.10.054 ◽

2010 ◽

Vol 75 (5) ◽

pp. 1381-1387 ◽

Cited By ~ 6

Author(s):

Jun Xu ◽

Junmin Wan ◽

Yanying Zhao ◽

Miaoqiang Lv ◽

Xuming Zheng ◽

...

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Excited State ◽

Structural Dynamics ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Resonance Raman Spectroscopy ◽

Resonance Raman ◽

Functional Theory ◽

Theory Calculation

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Catalytic activity of V2CO2 MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions: A density functional theory calculation study

Chinese Journal of Catalysis ◽

10.1016/s1872-2067(21)63823-8 ◽

2021 ◽

Vol 42 (10) ◽

pp. 1659-1666

Author(s):

Zhongjing Deng ◽

Xingqun Zheng ◽

Mingming Deng ◽

Li Li ◽

Li Jing ◽

...

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Transition Metal ◽

Density Functional ◽

Hydrogen Oxidation ◽

Density Functional Theory Calculation ◽

Oxidation Reactions ◽

Functional Theory ◽

Single Atoms ◽

Theory Calculation

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