[1]L.Z. Sun, Chen Xiaoshuang, Jijun Zhao, J.B. Wang, Y.C. Zhou, Lu Wei, Electronic properties and chemical trends of the arsenic in situ impurities in Hg1-xCdxTe: First-principles study, Phys. Rev. B 76, 045219-(1-7) (2007)。
[2]L. Z. Sun, X. S. Chen, Y. L. Sun, X. H. Zhou, Z. J. Quan, and Wei Lu,Relaxations and boning mechanism in Hg1-xCdxTe with mercury vacancy defect: First-principles study, Phys. Rev. B 73, 195206 (2006)。
[3]L. Z. Sun, X. S. Chen, Y. L. Sun, X. H. Zhou, Z. J. Quan, H. Duan, and Wei Lu,Structural and electronic properties of the in situ impurity AsHg in Hg0.5Cd0.5Te:First-principles study,Phys. Rev. B 71,193203 (2005)。
[4]C.X. Zhang, Chaoyu He, Lin Xue, K.W. Zhang, L.Z. Sun*, Jianxin Zhong, Transport properties of zigzag graphene nanoribbons with oxygen edge decoration, Organic Electronics (accepted, 2012)。
[5]Wei Zou, Zhizhou Yu, C.X. Zhang, J.X. Zhong, L.Z. Sun*, Transport properties of hybrid graphene/graphane nanoribbons, Appl. Phys. Lett. 100, 103109 ( 2012) ( has been selected for the March 26, 2012 issue of Virtual Journal of Nanoscale Science & Technology)。
[7]Chaoyu He, L. Z. Sun*, Chunxiao Zhang, Xiangyang Peng, Kaiwang Zhang and Jianxin Zhong, Four superhard carbon allotropes: First-principles study, Phys. Chem. Chem. Phys. 14, 8410-8414 (2012)。
[8]Chaoyu He, Lizhong Sun*, Chunxiao Zhang, Xiangyang Peng, Kaiwang Zhang, and Jianxin Zhong, New Superhard Carbon Phases Between Graphite and Diamond, Solid State Communications 152, 1560 (2012)。
[9]C. X. Zhang, Chaoyu He, Zhizhou Yu, K. W. Zhang, L. Z. Sun*, J. X. Zhong,Transport Properties of Zigzag Graphene Nanoribbons Decorated by Carboxyl Group Chains, J. Phys. Chem.C 115, 21893 (2011)。
[10]Zhizhou Yu, Mingliang Hu, Chunxiao Zhang, Chaoyu He, L. Z. Sun*, Jianxin Zhong, Transport Properties of Hybrid Zigzag Graphene and Boron Nitride Nanoribbons, J. Phys. Chem.C ,115, 10836(2011)。
[11]M. L. Hu,Zhizhou Yu,K. W. Zhang,L. Z. Sun*, J. X. Zhong,Tunneling magnetoresistance of bilayer hexagonal boron nitride and its linear response to external uniaxial strain,J. Phys. Chem.C 115, 8260 (2011)。
[12]Zhizhou Yu , L. Z. Sun*, C.X. Zhang , J. X. Zhong, Transport properties of corrugated graphene nanoribbons, Appl. Phys. Lett. 96, 173101(2010) ( has been selected for the May 10, 2010 issue of Virtual Journal of Nanoscale Science & Technology.)。
[13]L. Xue, D. H. Tang, X. D. Qu, L. Z. Sun*, Wei Lu, J. X. Zhong, Hydrogen passivation and multiple hydrogen-Hg vacancy complex impurities (nH-VHg, n=1,2,3,4) in Hg0.75Cd0.25Te, J. Appl. Phys.110, 053704( 2011)。
[14]Zhizhou Yu, L. Z. Sun*, X. L. Wei, J. X. Zhong, Novel Transport Properties of Gold-SWCNTs Composite Contacts, J. Appl. Phys. 108 , 064318 (2010). ( has been selected for the September 27, 2010 issue of Virtual Journal of Nanoscale Science & Technology)。
[15]M. L. Hu, J. L. Yin, C. X. Zhang, Zhizhou Yu, and L. Z. Sun*, Electronic structures and optical properties of hexagonal boron nitride under hydrostatic pressures. J. Appl. Phys. 109,073708,(2011)。
[16]C.X. Zhang, Chaoyu He, Zhizhou Yu, L. Xue, K. W. Zhang, L. Z. Sun*, Jianxin Zhong, Effects of oxygen-containing defect complex on the electronic structures and transport properties of single-walled carbon nanotubes, Phys.Lett.A 376, 1686 (2012)。
[17]Jie Li, M. L. Hu, Zhizhou Yu, J. X. Zhong, L.Z. Sun*, Structural, Electronic and Magnetic Properties of Single Transition-metal Adsorbed BN Sheet: A Density Functional Study, Chem. Phys. Lett.532, 40( 2012)。
[18] M.L. Hu, Zhizhou Yu, J.L. Yin, C.X. Zhang, and L. Z. Sun*, A DFT-LDA Study of Electronic and Optical Properties of Hexagonal Boron Nitride under Uniaxial Strain, Computational Materials Science 54, 165 (2012)。
[19]N Jiao, Chaoyu He, C. X. Zhang, Xiangyang Peng, K.W. Zhang, and L. Z. Sun*, Modulation effect of hydrogen and fluorine decoration on the surface work function of BN sheets, AIP Advances 2, 022125 (2012)。
[20]H.P. Xiao, Zhizhou Yu, M.L. Hu, X.Y. Peng, L. Z. Sun*, Jianxin Zhong, Zigzag graphene nanoribbons: flexible and robust transparent conductors, Solid State Sciences 14, 711( 2012)。
[21]W.Wang, L. Z. Sun*, C.Tang, X.L.Wei, J.X.Zhong,Configuration and electronic properties of graphene nanoribbons on Si (2 1 1) surface,Appl.Surf.Sci, 257, 2474 (2011)。
[22]Chaoyu He, Zhizhou Yu, L. Z. Sun*, and J.X.Zhong, Work function of hydrogenated boron nitride nanoribbons: first-principles study, J. Comp. Theo. Nanoscience 9, 16 (2012)。
[23]J.L. Yin, M.L. Hu, Zhizhou Yu, C.X. Zhang, L. Z. Sun*, J.X. Zhong, Direct or Indirect Semiconductor: the Role of Stacking Fault in h-BN, Physica B 406, 2293 (2011).。
[24]L. Z. Sun, X. S. Chen, X. H. Zhou, Y. L. Sun, and Wei Lu, First principle study on the bonding mechanism of nanoring structure Ga8As8, Eur.Phys.J.D 34, 47 (2005).。
[25]L. Z. Sun, X. L. Zhong, J. B. Wang, X. S. Chen, and Lu Wei, Relaxations and bonding mechanism of arsenic in-situ impurities in MCT: first-principles study, Trans. Nonferrous Met. Soc. China 16, 907 (2006).。
[26]L. Z. Sun, X. S. Chen, Wei Lu, and S. C. Shen, First-principle study on arsenic impurities and mercury vacancy in Hg1-xCdxTe, IEEE IRMMW-THz 2005. Vol.1, 259 (2006).。
[27]H B Shu, G C Zhou, X L Zhong, L Z Sun*, J B Wang, X S Chen, and Y C Zhou,Effects of lattice strain and ions displacement on the bonding mechanism of ferroelectric perovskite material BaTiO3: First-principles study, J. Phys.: Condens. Matter 19, 276213 (2007).。
[28] G. C. Zhou, L. Z. Sun*, X. L. Zhong, X. S. Chen, Lu Wei, J.B.Wang, First-principles study on the bonding mechanism of ZnO: Based on the LDA+U method, Phys. Lett. A 368, 112-116 (2007).。
[29] G.C.Zhou, L.Z.Sun*, J.B.Wang, X.L.Zhong, C.Zhou, Evolution of the Bonding Mechanism of ZnO Under Isotropic Compression:a First-Principles Study, Physica B 403, 2832(2008).。
[30] X.D. Qu, L.Z. Sun*, Y.P. Chen, Wei Lu, J.X. Zhong ,Binding energy of hydrogen Cd vacancy complex in CdTe, Physics Letters A 373 (2009) 791.。
[31] H.B. Shu, L.Z. Sun*, X.L. Zhong, J.B. Wang, Y.C. Zhou, Bonding mechanism and relaxation energy of SrBi2B2O9 (B=Ta; Nb):First-principles study, J. Phys. Chem. Sol. 70 (2009) 707.。
[32] J.L. Han, L.Z. Sun*, X.D. Qu, Y.P. Chen, J.X. Zhong,Electronic properties of the Au impurity in Hg0:75Cd0:25Te: First-principles study, Physica B 404 (2009) 131.。
[33] L. Ji, C. Tang, L.Z. Sun*, J.X. Zhong, Nucleation effect of Sia of 6H SiC (0 0 0 1) (√3*√3)R300 surface: First-principles study, Physica B 405 3576, (2010).。
[34]Li Jin, Sun Li-Zhong, Zhong Jian-Xin,Strain Effects on Electronic Properties of Boron Nitride Nanoribbons,Chin. Phys. Lett. Vol. 27, No. 7 (2010) 077101.。