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1. T. Y. Du, B. Xu*, M. S. Wu, G. Liu, C. Y. Ouyang, Insight into the Vibrational and Thermodynamic Properties of Layered Lithium Transition-Metal Oxides LiMO2 (M = Co, Ni, Mn): A First-Principles Study, J. Phys. Chem. C, 120, 5876 (2016).
2. M. S. Wu, B. Xu, L. Q. Chen, C. Y. Ouyang, Geometry and fast diffusion of AlCl4 cluster intercalated in graphite, Electrochim. Acta, 195, 158 (2016).
3. J. P. Hu, B. Xu*, C. Y. Ouyang, Y. Zhang, S. A. Yang, Investigations on Nb2C monolayer as promising anode material for Li or non-Li ion batteries from first-principles calculations, RSC Adv., 6, 27467 (2016).
4. B. Liu, B. Xu*, M. S. Wu, C. Y. Ouyang, First-principles GGA plus U Study on Structural and Electronic Properties in LiMn0.5Ni0.5O2, LiMn0.5Co0.5O2 and LiCo0.5Ni0.5O2, Int. J. Electrochem. Sci., 11, 432 (2016).
5. G. Liu, S. B. Liu, B. Xu, C. Y. Ouyang, H. Y. Song S. Guan, S. A. Yang, Multiple Dirac Points and Hydrogenation-Induced Magnetism of Germanene Layer on Al (111) Surface, J. Phys. Chem. Lett., 6, 4936 (2015).
6. J. P. Hu, B. Xu*, S. A. Yang, S. Guan, C. Y. Ouyang, Y. G. Yao, 2D Electrides as Promising Anode Materials for Na-Ion Batteries from First-Principles Study, ACS Appl. Mater. Interfaces, 7, 24016 (2015).
7. J. P. Hu, B. Xu*, C. Y. Ouyang, S. A. Yang, Y. G. Yao, Investigations on V2C and V2CX2 (X= F, OH) Monolayer as a promising anode material for Li ion batteries from first-principles calculations, J. Phys. Chem. C, 118, 24274 (2014).
8. B. Xu, X. L. Lei, G. Liu, M. S. Wu, C. Y. Ouyang, Li-decorated graphyne as high-capacity hydrogen storage media: First-principles plane wave calculations, Int. J. Hydrogen Energy, 39, 17104 (2014).
9. B. Xu*, M. S. Wu, G. Liu, X. L. Lei, J. Ouyang, C. Y. Ouyang, Curvature induced magnetic nanonodes in (6,0) SiC/C nanotube heterojunction superlattice, Physica E, 58, 153 (2014).
10. B. Xu*, L. Wang, H. J. Chen, J. Zhao, G. Liu, M. S. Wu, Adsorption and diffusion of lithium on 1T-MoS2 monolayer, Comp. Mater. Sci., 93, 86 (2014).
11. T. Y. Du, J. Zhao, G. Liu, J. X. Lei, B. Xu*, First-principles study of the stability of silicane and germanane under strain, Mod. Phys. Lett. B, 28, 1450138 (2014).
12. J. Huang, H. J. Chen, M. S. Wu, G. Liu, C. Y. Ouyang, B. Xu*, First-principles calculation of lithium adsorption and diffusion on silicene, Chin. Phys. Lett., 30, 017103 (2013).
13. X. C. Zou, J. Ouyang, M. S. Wu, G. Liu, X. L. Lei, C. Y. Ouyang, B. Xu*, First-principles study on β-SiC/BNNT core/shell nanocable, Mod. Phys. Lett. B, 27, 1350169 (2013).
14. M. S. Wu, B. Xu*, G. Liu, X. L. Lei, C. Y. Ouyang, Effects of hydrogen on Mn-doped GaN: A first principle calculation, Physica B, 425, 38 (2013).
15. G. Liu, M. S. Wu, C. Y. Ouyang, B. Xu*, Strain-tunable gap of BC3 sheet: A first-principles investigation, Mod. Phys. Lett. B, 27, 1350110 (2013).
16. B. Xu*, J. Ouyang, Y. Xu, M. S. Wu, G. Liu, C. Y. Ouyang, The structural, mechanical and electronic properties of (4,4) SiC/C nanotube heterojunction: A first-principles study, Comp. Mater. Sci., 68, 367 (2013).
17. M. S. Wu, B. Xu*, G. Liu, C. Y. Ouyang, First-principles study on the electronic structures of Cr- and W-doped single-layer MoS2, Acta Phys. Sin., 62, 037103 (2013).
18. X. C. Zou, M. S. Wu, G. Liu, C. Y. Ouyang, B. Xu*, First-principles study on the electronic structures of beta-SiC/carbon nanotube core-shell structures, Acta Phys. Sin., 62, 107101 (2013).
19. H. J. Chen, J. Huang, X. L. Lei, M. S. Wu, G. Liu, C. Y. Ouyang, B. Xu*, Adsorption and diffusion of lithium on MoS2 monolayer: the role of strain and concentration, Int. J. Electrochem. Sci., 8, 2196 (2013).
20. B. Xu*, M. S. Wu, G. Liu, C. Y. Ouyang, Understanding the effect of the layer-to-layer distance on Li-intercalated graphite and multi-layer graphene,J. Appl. Phys., 111, 124325 (2012).
21. G. Liu, M. S. Wu, C. Y. Ouyang, B. Xu*, Strain-induced semimetal-metal transition in silicene, Europhys. Lett., 99, 17010 (2012).
22. H. J. Yan, B. Xu, S. Q. Shi, C. Y. Ouyang, First-principles study of the oxygen adsorption and dissociation on graphene and nitrogen doped graphene for Li-air batteries, J. Appl. Phys., 112, 104316 (2012).
23. H. J. Yan, Z. Q. Wang, B. Xu, C. Y. Ouyang. Strain induced enhanced migration of polaron and lithium ion in lambda-MnO2, Funct. Mater. Lett., 5, 1250037 (2012).
24. B. Xu, V. R. Cooper, D. J. Singh, Y. P. Feng, Relationship between bond stiffness and electrical energy stroage capacity in oxides: Density functional calculations for h-La2O3, MgO, and BeO, Phys. Rev. B, 83, 064115 (2011).
25. B. Xu, D. J. Singh, V. R. Cooper, Y. P. Feng, Design of a low band gap oxide ferroelectric: Bi6Ti4O17, Europhys. Lett., 94, 37006 (2011).
26. B. Xu, Y. H. Lu, Z. D. Sha, Y. P. Feng, J. Y. Lin, Coupling of magnetic edge states in Li-intercalated bilayer and multilayer zigzag graphene nanoribbons, Europhys. Lett., 94, 27007 (2011).
27. Y. H. Lu, B. Xu, A. H. Zhang, M. Yang, Y. P. Feng, Hexagonal TiO2 for photoelectrochemical applications, J. Phys. Chem. C, 115, 18042 (2011).
28. B. Xu, Y. P. Feng, Electronic structures and transport properties of sulfurized carbon nanotubes, Solid State Commun., 150, 2015 (2010).
29. B. Xu, Y. H. Lu, Y. P. Feng, J. Y. Lin, Density functional theory study of BN-doped graphene superlattice: Role of geometrical shape and size, J. Appl. Phys., 108, 073811 (2010).
30. Y. H. Lu, B. Xu, R. Q. Wu, Y. P. Feng, Two-dimensional electron or hole gas at ZnO/6H-SiC interface, Appl. Phys. Lett., 96, 192109 (2010).
31. B. Xu, J. Y. Lin, Y. P. Feng, Mechanical control of magnetic states of finite carbon chains encapsulated in single wall carbon nanotubes, Appl. Phys. Lett.,96, 163105 (2010).
32. B. Xu*, B. C. Pan, The effect of hydrogen and oxygen atoms on the adsorbed gallium inside defective carbon nanotubes, Eur. Phys. J. B, 73, 413 (2010).
33. B. Xu, J. Y. Lin, S. H. Lim, Y. P. Feng, Structural and electronic properties of finite carbon chains encapsulated into carbon nanotubes, J. Phys. Chem. C, 113, 21314 (2009).
34. B. Xu, B. C. Pan, Effect of nitrogen vacancies on transition-metal-doped GaN: An ab initio study, J. Appl. Phys., 105, 103710 (2009).
35. B. Xu, B. C. Pan, Study of gallium fragments encapsulated in single-walled carbon nanotubes, J. Phys. Chem. C, 113, 567 (2009).
36. B. Xu, B. C. Pan, Interaction between gallium atoms and the inner walls of single-walled carbon nanotubes, Nanotechnology, 19, 075706 (2008).
37. B. Xu, B. C. Pan, Size-dependent electronic and optical properties of GaN nanotubes studied using LDA calculations, Phys. Rev. B, 74, 245402 (2006).
38. B. Xu, B.C. Pan, The effect of atomic vacancies and grain boundaries on the mechanical properties of single-crystal GaN nanotubes, J. Appl. Phys., 99, 104314 (2006).
39. B. Xu, A. J. Lu, B. C. Pan, Q. X. Yu, Atomic structures and mechanical properties of single-crystal GaN nanotubes, Phys. Rev. B, 71, 125434 (2005).