DFT+U predictions: The effect of oxygen vacancy on the structural, electronic and photocatalytic properties of Mn-doped BiOCl (English)
- New search for: Zhang, X.
- New search for: Fan, C.
- New search for: Wang, Y.
- New search for: Liang, Z.
- New search for: Han, P.
- New search for: Zhang, X.
- New search for: Fan, C.
- New search for: Wang, Y.
- New search for: Liang, Z.
- New search for: Han, P.
In:
COMPUTATIONAL MATERIALS SCIENCE
;
71
;
135-145
;
2013
-
ISSN:
- Article (Journal) / Print
-
Title:DFT+U predictions: The effect of oxygen vacancy on the structural, electronic and photocatalytic properties of Mn-doped BiOCl
-
Contributors:
-
Published in:COMPUTATIONAL MATERIALS SCIENCE ; 71 ; 135-145
-
Publisher:
- New search for: Elsevier Science B.V., Amsterdam.
-
Publication date:2013-01-01
-
Size:11 pages
-
ISSN:
-
Type of media:Article (Journal)
-
Type of material:Print
-
Language:English
- New search for: 620.1 / 510
- Further information on Dewey Decimal Classification
-
Classification:
-
Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 71
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
-
Numerical analysis of the influence of scale effects and microstructure on hydrogen diffusion in polycrystalline aggregatesLegrand, E. / Bouhattate, J. / Feaugas, X. / Touzain, S. / Garmestani, H. / Khaleel, M. / Li, D.S. et al. | 2013
- 10
-
A two-dimensional model for the quantitative simulation of the dendritic growth with cellular automaton methodLuo, Sen / Zhu, Miao Yong et al. | 2012
- 19
-
Electronic, mechanical and optical properties of Y2O3 with hybrid density functional (HSE06)Ramzan, M. / Li, Y. / Chimata, R. / Ahuja, R. et al. | 2012
- 25
-
Simulations of anisotropic grain growth in single phase materials using Q-state Monte CarloAllen, J.B. / Cornwell, C.F. / Devine, B.D. / Welch, C.R. et al. | 2013
- 33
-
Theoretical study on the electronic and optical properties of B-doped zinc-blende GeCChe, Xing-Sen / Liu, Zheng-Tang / Li, Yang-Ping / Tan, Ting-Ting et al. | 2013
- 38
-
Steady state vibration analysis and mitigation of single-walled carbon nanotubes based on nonlocal Timoshenko beam theoryFoda, Mosaad A. et al. | 2013
- 47
-
Modelling of stresses evolution in growing thermal oxides on metals. A methodology to identify the corresponding mechanical parametersGrosseau-Poussard, J.-L. / Panicaud, B. / Ben Afia, S. et al. | 2013
- 56
-
Comparative investigation on the modified Zerilli–Armstrong model and Arrhenius-type model to predict the elevated-temperature flow behaviour of 7050 aluminium alloyLi, Jiang / Li, Fuguo / Cai, Jun / Wang, Ruiting / Yuan, Zhanwei / Ji, Guoliang et al. | 2013
- 66
-
Glass transition temperature of functionalized graphene–polymer compositesXue, Qingzhong / Lv, Cheng / Shan, Meixia / Zhang, Hongxin / Ling, Cuicui / Zhou, Xiaoyan / Jiao, Zhiyong et al. | 2013
- 72
-
Computational investigations of the magnetic properties of the V15 magnetic molecular nanocluster model in strong magnetic fields by the Monte Carlo methodKhizriev, K.Sh. / Djamalutdinova, I.S. / Taaev, T.A. et al. | 2013
- 76
-
Electromigration damage mechanics of lead-free solder joints under pulsed DC: A computational modelYao, Wei / Basaran, Cemal et al. | 2013
- 89
-
A parallel multigrid method of the Cahn–Hilliard equationShin, Jaemin / Kim, Sungki / Lee, Dongsun / Kim, Junseok et al. | 2013
- 97
-
A Bayesian approach to 2D triple junction modelingSinger, Basil / Hyatt, Stephen / Drekic, Steve et al. | 2013
- 101
-
Numerical investigation of the tool contact condition during friction stir welding of aerospace aluminium alloyWang, Hua / Colegrove, Paul A. / dos Santos, Jorge F. et al. | 2013
- 109
-
Grand canonical Monte Carlo simulation of isotherm for hydrogen adsorption on nanoporous LiBH4Ren, Juan / Zhang, Hong / Cheng, Xin-lu et al. | 2013
- 115
-
Experimental and numerical investigation for ductile fracture of Al-alloy 5052 using modified Rousselier modelGuo, Junhang / Zhao, Shengdun / Murakami, Ri-ichi / Zang, Shunlai et al. | 2013
- 124
-
Simulation of dynamic recrystallization of NiTi shape memory alloy during hot compression deformation based on cellular automatonZhang, Yanqiu / Jiang, Shuyong / Liang, Yulong / Hu, Li et al. | 2013
- 135
-
DFT+U predictions: The effect of oxygen vacancy on the structural, electronic and photocatalytic properties of Mn-doped BiOClZhang, Xiaochao / Fan, Caimei / Wang, Yawen / Wang, Yunfang / Liang, Zhenhai / Han, Peide et al. | 2013
- 146
-
Life time prediction of metallic materials with the Discrete-Element-MethodHahn, Manfred / Bouriga, Mohamed / Kröplin, Bernd-H. / Wallmersperger, Thomas et al. | 2013
- 157
-
A procedure for bypassing metastable states in local basis set DFT+U calculations and its application to uranium dioxide surfacesRabone, Jeremy / Krack, Matthias et al. | 2013
- 165
-
Characterisation and numerical modelling of complex deformation behaviour in thermally bonded nonwovensFarukh, Farukh / Demirci, Emrah / Sabuncuoğlu, Barış / Acar, Memiş / Pourdeyhimi, Behnam / Silberschmidt, Vadim V. et al. | 2013
- 172
-
Molecular dynamics simulation of the adhesive behavior of collagen on smooth and randomly rough TiO2 and Al2O3 surfacesEbrahimi, S. / Ghafoori-Tabrizi, K. / Rafii-Tabar, H. et al. | 2013
- 179
-
Contributions of atomic diffusion and plastic deformation to the diffusion bonding of metallic glass to crystalline aluminum alloyChen, H.Y. / Cao, J. / Liu, J.K. / Song, X.G. / Feng, J.C. et al. | 2013
- 184
-
Temperature, defect and size effect on the elastic properties of imperfectly straight carbon nanotubes by using molecular dynamics simulationVijayaraghavan, V. / Wong, C.H. et al. | 2012
- 192
-
Ab initio study of CO adsorption on PdGa(110)Bechthold, P. / Jasen, P.V. / Ardenghi, J.S. / González, E.A. / Juan, A. et al. | 2013
- 197
-
Mechanical properties of graphene: Effects of layer number, temperature and isotopeZhang, Y.Y. / Gu, Y.T. et al. | 2013
- 201
-
Analytical solutions for bending, buckling and vibration responses of carbon nanotube-reinforced composite beams resting on elastic foundationWattanasakulpong, Nuttawit / Ungbhakorn, Variddhi et al. | 2013
- IFC
-
IFC| 2013