研究领域
新材料的第一性原理研究: (1)低维纳米材料;(2)金属氢化物;(3)超硬相关材料
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[1] X. G. Luo and E. Zurek*, Crystal structures and electronic properties of single-layer, few-layer, and multilayer GeH, J. Phys. Chem. C 120, 793 (2016). [2] X. G. Luo*, L. M. Liu, Z. P. Hu, W. H. Wang, W. X. Song, F. F. Li, S. J. Zhao, H. Liu, H. T. Wang, and Y. J. Tian, Two-dimensional superlattice: modulation of band gaps in graphene-based monolayer carbon superlattices, J. Phys. Chem. Lett. 3, 3373 (2012). [3] X. G. Luo* and J. L. He, B-C-N compounds with mixed hybridization of sp2-like and sp3-like bonds, Chin. Phys. Lett. 29, 036104 (2012). [4] X. G. Luo*, L. Y. Li, W. H. Wang, and Y. J. Tian, Superhard B2C2N2 compounds from first-principles calculations, J. Appl. Phys. 109, 023516 (2011). [5] X. G. Luo, Z. Y. Liu, B. Xu, D. L. Yu, Y. J. Tian, H. T. Wang, and J. L. He, Compressive strength of diamond from first-principles calculation, J. Phys. Chem. C 114, 17851 (2010). [6] X. G. Luo, Z. Y. Liu, J. L. He, B. Xu, D. L. Yu, H. T. Wang, and Y. J. Tian, Prediction of graphitelike BC4N from first-principles calculations, J. Appl. Phys. 105, 043509 (2009). [7] X. G. Luo, X. F. Zhou, Z. Y. Liu, J. L. He, B. Xu, D. L. Yu, H. T. Wang, and Y. J. Tian, Refined crystal structure and mechanical properties of superhard BC4N crystal: First-principles calculations, J. Phys. Chem. C 112, 9516 (2008). [8] X. G. Luo, X. J. Guo, B. Xu, Q. H. Wu, Q. K. Hu, Z. Y. Liu, J. L. He, D. L. Yu, Y. J. Tian, and H. T. Wang, Body-centered superhard BC2N phases from first principles, Phys. Rev. B 76, 094103 (2007). [9] X. G. Luo, X. J. Guo, Z. Y. Liu, J. L. He, D. L. Yu, B. Xu, Y. J. Tian, and H. T. Wang, First-principles study of wurtzite BC2N, Phys. Rev. B 76, 092107 (2007). [10] X. G. Luo, X. J. Guo, Z. Y. Liu, J. L. He, D. L. Yu, Y. J. Tian, and H. T. Wang, Ground-state properties and hardness of high density BC6N phases originating from diamond structure, J. Appl. Phys. 101, 083505 (2007). [11] X. G. Luo, J. X. Zhang, X. J. Guo, G. L. Zhang, J. L. He, D. L. Yu, Z. Y. Liu, and Y. J. Tian, Synthesis of B-C-N nanocrystalline particle by mechanical alloying and spark plasma sintering, J. Mater. Sci. 41, 8352 (2006). [12] X. G. Luo, Z. Y. Liu, X. J. Guo, J. L. He, D. L. Yu, Y. J. Tian, J. Sun, and H. T. Wang, ab initio study of structural and electronic properties of hexagonal BC2N, Chin. Phys. Lett. 23, 2175 (2006).