Chin. Phys. Lett.  2011, Vol. 28 Issue (5): 057101    DOI: 10.1088/0256-307X/28/5/057101
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prediction of a Low-Dense BC2N Phase
SHAO Xi**
School of Physics, Nankai University, Tianjin 300071 National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093
Cite this article:   
SHAO Xi 2011 Chin. Phys. Lett. 28 057101
Download: PDF(594KB)  
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
Abstract We predict a low-dense phase of ternary boron-carbon-nitrogen compound with a cubic symmetry, named as ld−BC2N. Crystal and electronic structures are studied by the ab initio pseudopotential density functional method. Lattice constant, electronic band structure and density of state as well as the phonon spectrum of ld−BC2N are calculated. Our results show that ld−BC2N is an indirect gap semiconductor with a band gap of 3.6 eV, a theoretical Vickers hardness of 67.5 GPa and the bulk modulus of 280 GPa suggest that ld−BC2N is a superhard material which has low elastic moduli and high hardness compared with cubic BN.
Keywords: 71.15.Mb      81.05.Zx      62.20.-x      71.20.-b     
Received: 20 February 2011      Published: 26 April 2011
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  81.05.Zx (New materials: theory, design, and fabrication)  
  62.20.-x (Mechanical properties of solids)  
  71.20.-b (Electron density of states and band structure of crystalline solids)  
TRENDMD:   
URL:  
https://cpl.iphy.ac.cn/10.1088/0256-307X/28/5/057101       OR      https://cpl.iphy.ac.cn/Y2011/V28/I5/057101
Service
E-mail this article
E-mail Alert
RSS
Articles by authors
SHAO Xi
[1] Haines J, Leger J M and Bocquillon G 2001 Annu. Rev. Mater. Res. 31 1
[2] He J L, Guo L C, Yu D L, Liu R P, Tian Y J and Wang H T 2004 Appl. Phys. Lett. 85 5571
[3] Crowhurst J C, Goncharov A F, Sadigh B, Evans C L, Morrall P G, Ferreira J L and Nelson A J 2006 Science 311 1275
[4] Chung H Y, Weinberger M B, Levine J B, Kavner A, Yang J M, Tolbert S H and Kaner R B 2007 Science 316 436
[5] Liu A Y and Cohen M L 1989 Science 245 841
[6] Solozhenko V L, Kurakevych O O andrault D, Godec Y L and Mezouar M 2009 Phys. Rev. Lett. 102 015506
[7] Shao X 2010 Chin. Phys. Lett. 27 016101
[8] Hubert H, Devouard B, Garvie L J, Keeffe M O, Buseck P R, Petuskey W T and McMillan P F 1998 Nature 391 376
[9] Solozhenko V L andrault D, Fiquet G, Mezouar M and Rubie D 2001 Appl. Phys. Lett. 78 1385
[10] Zhao Y, He D W, Daemen L L, Schwarz R B, Zhu Y, Bish D L, Huang J, Zhang J, Shen G, Qian J and Zerda T W 2002 J. Mater. Res. 17 3139
[11] Oganov A R, Chen J, Gatti C, Ma Y, Ma Y, Glass C W, Liu Z, Yu T, Kurakevych O O and Solozhenko V L 2009 Nature 457 863
[12] Zhou X F, Qian G R, Dong X, Zhang L, Tian Y and Wang H T 2010 Phys. Rev. B 82 134126
[13] Sun G, Liu Z Y, He J L, Yu D L and Tian Y J 2007 Chin. Phys. Lett. 24 1092
[14] Liu Z, He J, Yang J, Guo X, Sun H, Wang H T, Wu E and Tian Y 2006 Phys. Rev. B 73 172101
[15] Zinin P V, Ming L C, Kudryashov I, Konishi N and Sharma S K 2007 J. Raman Spectrosc. 38 1362
[16] Xu L, Zhao Z, Wang L M, Xu B, He J, Liu Z and Tian Y 2010 J. Phys. Chem. C 114 22688
[17] Zhang R Q, Chan K S, Cheung H F and Lee S T 1999 Appl. Phys. Lett. 75 2259
[18] Sun H, Jhi S H, Roundy D, Cohen M L and Louie S G 2001 Phys. Rev. B 64 094108
[19] Zhou X F, Sun J, Fan Y X, Chen J, Wang H T, Guo X, He J and Tian Y 2007 Phys. Rev. B 76 100101(R)
[20] Zhou X F, Sun J, Qian G R, Guo X, Liu Z, Tian Y and Wang H T 2009 J. Appl. Phys. 105 093521
[21] Li Q, Wang M, Oganov A R, Cui T, Ma Y and Zou G 2009 J. Appl. Phys. 105 053514
[22] Mattesini M and Matar S F 2001 Comput. Mater. Sci. 20 107
[23] Sun J, Zhou X F, Qian G R, Chen J, Fan Y X, Wang H T, Guo X J, He J L, Liu Z Y and Tian Y J 2006 Appl. Phys. Lett. 89 151911
[24] Chemla D S 1971 Phys. Rev. Lett. 26 1441
[25] Luo X G, Guo X J, Wu Q H, Hu Q K, Liu Z Y, He J L, Yu D L and Tian Y J 2007 Phys. Rev. B 76 094103
[26] Gao F M, He J L, Wu E D, Liu S M, Yu D L, Li D C, Zhang S Y and Tian Y J 2003 Phys. Rev. Lett. 91 015502
[27] Matyushenko N N, Strel'nitskiœ V E and Gusev V A 1981 Kristallografiya 26 484
Matyushenko N N, Strel'nitskiœ V E and Gusev V A 1981 Sov. Phys. Crystallogr. 26 274
[28] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567
[29] Mattesini M, Ahuja R and Johansson B 2003 Phys. Rev. B 68 184108
[30] He J L, Wu E D, Wang H T, Liu R P and Tian Y J 2005 Phys. Rev. Lett. 94 015504
[31] Knittle E, Wentzcovitch R M, Jeanloz R and Cohen M L 1989 Nature 337 349
[32] Zhou X F, Dong X, Qian G R, Zhang L, Tian Y and Wang H T 2010 Phys. Rev. B 82 060102(R)
Related articles from Frontiers Journals
[1] YUE Yong-Hai, WANG Li-Hua, ZHANG Ze, HAN Xiao-Dong. Cross-over of the Plasticity Mechanism in Nanocrystalline Cu[J]. Chin. Phys. Lett., 2012, 29(6): 057101
[2] SU Wei, LOU Shu-Qin, YIN Guo-Lu. Theoretical Study of the Structural and Thermodynamic Properties of Amorphous SiO2 and Amorphous SiO2 with an Oxygen Defect Center[J]. Chin. Phys. Lett., 2012, 29(6): 057101
[3] LIU Shan-Yu, ZHANG Wen-Tao, WENG Hong-Ming, ZHAO Lin, LIU Hai-Yun, JIA Xiao-Wen, LIU Guo-Dong, DONG Xiao-Li, ZHANG Jun, MAO Zhi-Qiang, CHEN Chuang-Tian, XU Zu-Yan, DAI Xi, FANG Zhong, ZHOU Xing-Jiang. Effect of Cleaving Temperature on the Surface and Bulk Fermi Surface of Sr2RuO4 Investigated by High Resolution Angle-Resolved Photoemission[J]. Chin. Phys. Lett., 2012, 29(6): 057101
[4] ZHOU Tie-Ge,LIU Zhi-Qiang**,ZUO Xu. First-Principles Study of Doped Half-Metallic Spinels: Cu0.5Zn0.5Cr2S4, Cu0.5Cd0.5Cr2S4, Li0.5Zn0.5Cr2O4 and Li0.5Zn0.5Cr2S4[J]. Chin. Phys. Lett., 2012, 29(4): 057101
[5] LUO Xiao-Guang, HE Ju-Long. B–C–N Compounds with Mixed Hybridization of sp2-Like and sp3-Like Bonds[J]. Chin. Phys. Lett., 2012, 29(3): 057101
[6] CAO Can, CHEN Ling-Na, JIA Shu-Ting, ZHANG Dan, XU Hui. First-Principles Study on Electronic Structures and Optical Properties of Doped Ag Crystal[J]. Chin. Phys. Lett., 2012, 29(3): 057101
[7] XIA Cai-Juan**, LIU De-Sheng, ZHANG Ying-Tang . Electronic Transport Properties of a Naphthopyran-Based Optical Molecular Switch: an ab initio Study[J]. Chin. Phys. Lett., 2011, 28(9): 057101
[8] JIN Min**, FANG Yong-Zheng, SHEN Hui, JIANG Guo-Jian, WANG Zhan-Yong, XU Jia-Yue . Mechanical Property Evaluation of GaAs Crystal for Solar Cells[J]. Chin. Phys. Lett., 2011, 28(8): 057101
[9] LI Deng-Feng **, GUO Zhi-Cheng, LI Bo-Lin, DONG Hui-Ning, XIAO Hai-Yan . Structural and Electronic Properties of Sulfur-Passivated InAs(001) ( 2×6 ) Surface[J]. Chin. Phys. Lett., 2011, 28(8): 057101
[10] ZHANG Xiao-Dong, JIANG Zhen-Yi**, ZHOU Bo, HOU Zhu-Feng, HOU Yu-Qing . High-Order Elastic Constants and Anharmonic Properties of NaBH4: First-Principles Calculations[J]. Chin. Phys. Lett., 2011, 28(7): 057101
[11] ZHAO Na, WANG Yue-Hua**, ZHAO Xin-Yin, ZHANG Min, GONG Sai . Electronic Structure and Optical Properties of SrBi2A2O9(A=Nb,Ta)[J]. Chin. Phys. Lett., 2011, 28(7): 057101
[12] ZHAO Xin-Yin, WANG Yue-Hua**, ZHANG Min, ZHAO Na, GONG Sai, CHEN Qiong . First-Principles Calculations of the Structural, Electronic and Optical Properties of BaZrxTi1−xO3 (x=0, 0.25, 0.5, 0.75)[J]. Chin. Phys. Lett., 2011, 28(6): 057101
[13] JIA Xiao-Wen, LIU Yan, YU Li, HE Jun-Feng, ZHAO Lin, ZHANG Wen-Tao, LIU Hai-Yun, LIU Guo-Dong, HE Shao-Long, ZHANG Jun, LU Wei, WU Yue, DONG Xiao-Li, SUN Li-Ling, WANG Gui-Ling, ZHU Yong, WANG Xiao-Yang, PENG Qin-Jun, WANG Zhi-Min, ZHANG Shen-Jin, YANG Feng, XU Zu-Yan, CHEN Chuang-Tian, ZHOU Xing-Jiang** . Growth, Characterization and Fermi Surface of Heavy Fermion CeCoIn5 Superconductor[J]. Chin. Phys. Lett., 2011, 28(5): 057101
[14] WANG Bao-Tian, ZHANG Ping** . Ideal Strengths and Bonding Properties of PuO2 under Tension[J]. Chin. Phys. Lett., 2011, 28(4): 057101
[15] CHEN Yao**, JIANG Yang, XU Pei-Qiang, MA Zi-Guang, WANG Xiao-Li, WANG Lu, JIA Hai-Qiang, CHEN Hong . Stress Control in GaN Grown on 6H-SiC by Metalorganic Chemical Vapor Deposition[J]. Chin. Phys. Lett., 2011, 28(4): 057101
Viewed
Full text


Abstract