Full-Text Search:
Home|Journal Papers|About CNKI|User Service|FAQ|Contact Us|中文
《Journal of Atomic and Molecular Physics》 2013-03
Add to Favorite Get Latest Update

First-principles study on the crystal structures,elastic modulus and electronic structures of YPd_3X(X=B,C)

MAO Xiao-Li 1,2,Yang Zhen-Bo1,ZHANG Jia-Hong1,2,GE Yi-Xian1,2(1.School of Electronic & Information Engineering,Nanjing University of Information Science & Technology,Nanjing 210044,China; 2.Jiangsu Key Laboratory of Meteorological Observation and Information Processing, Nanjing University of Information Science & Technology,Nanjing 210044,China)  
The crystal structures,elastic parameters,electronic structures and bonding characteristics of the ternary borides or carbides of transition metals YPd3X(X=B,C) have been investigated by first-principles method within the generalized gradient approximation(GGA) and GGA+U.The calculated lattice parameters and bulk modulus are in good agreement with the reported experimental data.The calculated elastic parameters of YPd3X(X=B,C) indicate that the hardness of YPd3B is larger than YPd3C.Meanwhile,the calculated instability thresholds of pressure of YPd3B and YPd3C are,respectively,close to 16.5GPa and 23GPa according to the standard of crystal mechanically stability.Based on Pugh empirical relationship,it can be found that the compounds of YPd3X(X=B,C) are of ductile materials and YPd3B is little more ductile than YPd3C.The analyses of the band structure tell us that YPd3B and YPd3C both have metal properties and their abilities of conduct electricity are almost equal to each other.At last,the analyses of the density of states and Milliken charge distribution show that the covalent bond is formed between X and Pd and the ionic bond is formed between Y and Pd3X while the energy difference of chemical bond is the underlying reason for the elastic parameters having diversity of YPd3X(X=B,C).In a word,the involved results of the study provide a theoretical basis for the design and application of electromechanical materials YPd3X(X=B,C).
【Fund】: 国家自然科学基金(11103089);; 江苏省自然科学基金(BK2012460);; 江苏省高校自然科学研究面上项目(12KJB510011)
【CateGory Index】: O469
Download(CAJ format) Download(PDF format)
CAJViewer7.0 supports all the CNKI file formats; AdobeReader only supports the PDF format.
【Citations】
Chinese Journal Full-text Database 5 Hits
1 Zhang Jia-Hong Ma Rong Liu Su Liu Mei  (Department of Physics,Southeast University,Nanjing 210096,China);First-principles calculations on the superconductivity and magnetism of doping MgCNi_3[J];Acta Physica Sinica;2006-09
2 LI Zhen~1,ZHAO Hui~(1,2),LIU Shi-Yu~1,QIN Na~1 (1.College of Physics and Electronic Information,Tianjin Normal University,Tianjin 300387,China; 2.Department of Physics,Anshan Normal University,Anshan 114007,China);First-principles study on mechanical and superconducting properties of TaB and TaB_2under_pressure[J];Journal of Atomic and Molecular Physics;2012-01
3 GONG Ji-Jun~(1,4),ZENG Min~1,QIN Ming-Hui~1,ZHAO Hong-Bo~(1,2), GAO Xing-Sen~1,XIONG Yu-Ying~2,LIU Jun-Ming~3 (1.Institute for Advanced Materials,School of Physics and Telecommunications, South China Normal University,Guangzhou 510006,Chinas 2.School of Physics and Telecommunications,South China Normal University,Guangzhou 510006,Chinas 3.Laboratory of Solid State Microstructures,Nanjing University,Nanjing 210093,China; 4.School of Science,Lanzhou University of Technology,Lanzhou 730050,China);Structure and electronic properties of ZnO crystal under C-axis pressure by first principles study[J];Journal of Atomic and Molecular Physics;2012-04
4 ZHANG Jia-Hong~1,LIU Qing-Quan~1,GU Fang~2,LI Min~1 (1.Jiangsu Key Laboratory of Meteorological Observation and Information Processing, Nanjing University of Information Science & Technology,Nanjing 210044,China; 2.College of Physics & Optoelectronic Engineering,Nanjing University of Information Science & Technology,Nanjing 210044,China);First-principles study on the electronic structures and optical properties of BaHf_(0.5)Ti_(0.5)O_3[J];Journal of Atomic and Molecular Physics;2012-06
5 CHEN Chun-Cai~1,HUANG Zheng~1,CHEN Bo~2,LIANG Fang-Yan~1, LIU Wei-Qi~1,YANG-Ying~1,WANG Hong-Yan~1 (1.School of Physical Science and Technology,Southwest Jiaotong University,Chengdu 610031,China; 2.Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang 621900,China);First-principle calculation for the lattice and thermodynamics of copper[J];Journal of Atomic and Molecular Physics;2012-05
【Co-citations】
Chinese Journal Full-text Database 8 Hits
1 ZHANG Jia-hong1,LIU Mei1,GU Fang2,TANG Chun-mei2(1.Department of Physics,Southeast University,Nanjing 210096,China;2.School of Sciences,NUST,Nanjing 210094,China);First-principles of Electronic Structure and Optical Properties of MgCNi_3[J];Journal of Nanjing University of Science and Technology(Natural Science);2007-02
2 WANG Die,WANG Jiafu,XIAO Peng(School of Science,Wuhan University of Technology,Wuhan 430070);Designing and physical property research of Sr_2CuO_2Fe_2As_2:a new candidate for high-Tc Superconductors[J];Journal of Huazhong Normal University(Natural Sciences);2012-05
3 YANG Li-juan,CUI Lei,ZHANG Zhao-hui(Department of Basic Courses,Suqian College,Suqian Jiangsu 223800,China);Study of the Electronic Structures and Optical Properties of BaZrO_3 and CaZrO_3[J];Journal of Huaiyin Teachers College(Natural Science Edition);2013-01
4 Tang Zhi-Qiang Qi Yan-Yong Yi Yong Ding Zhi-Jie (Southwest University of Science and Technology and Laboratory for Extreme Conditions Matter Properties,Mianyang 621010,China);First-principles study of Ni-based metal compound[J];Acta Physica Sinica;2012-06
5 Sun Jia-Fa (1)) Wang Wei (2)) 1)(Information College of Huaibei Normal University,Anhui 235000,China) 2)(School of Physics and Electronic Information,Huaibei Normal University,Anhui 235000,China);Phonon softening and superconductivity ofβ-pyrochlore oxide superconductors AOs_2O_6(A=K,Rb)[J];Acta Physica Sinica;2012-13
6 ZHANG Jia-Hong~1,LIU Qing-Quan~1,GU Fang~2,LI Min~1 (1.Jiangsu Key Laboratory of Meteorological Observation and Information Processing, Nanjing University of Information Science & Technology,Nanjing 210044,China; 2.College of Physics & Optoelectronic Engineering,Nanjing University of Information Science & Technology,Nanjing 210044,China);First-principles study on the electronic structures and optical properties of BaHf_(0.5)Ti_(0.5)O_3[J];Journal of Atomic and Molecular Physics;2012-06
7 ZHANG Jia-Hong 1,YANG Zhen-Bo1,GU Fang 2,LIU Qing-Quan1, MAO Xiao-Li1,LI Min1 (1.College of Electronic & Information Engineering,Nanjing University of Information Science & Technology,Nanjing 210044,China; 2.School of Physics & Optoelectronic Engineering,Nanjing University of Information Science & Technology,Nanjing 210044,China);First-principles study of electronic structure and mechanical characteristics of doping BaHfO_3[J];Journal of Atomic and Molecular Physics;2013-03
8 YANG Li-Juan1,GU Fang2,ZHANG Jia-Hong3,LIU Qing-Quan3,CUI Lei1,WANG Fan1(1.Department of basic courses,SuQian college,SuQian 223800,China; 2.College of Physics & Optoelectronic Engineering,Nanjing University of Information Science & Technology,Nanjing 210044,China; 3.Jiangsu Key Laboratory of Meteorological Observation and Information Processing, Nanjing University of Information Science & Technology,Nanjing 210044,China);First-principles study of the electronic structures and optical properties of Ba_(0.5)Ca_(0.5)ZrO_3[J];Journal of Atomic and Molecular Physics;2013-02
【Secondary Citations】
Chinese Journal Full-text Database 10 Hits
1 GUI Qiang,ZHANG Chun-sheng,ZHANG Ming-rong,HANG Li-jun,FANG Zhen-yi,GE Yun-cheng(Beijing Industrial Technology Research Institute,Beijing 101111,China);Study on Crystal Growth and Scintillation Properties of Large-size CeCl_3 Doped LaBr_3 Crystal[J];Nuclear Electronics & Detection Technology;2011-11
2 SU YuChang1*, XIAO LiHua1,2, FU YunChang2, ZHANG PengFei1 & PENG Ping3 1 School of Material Science and Engineering, Central South University, Changsha 410083, China; 2 Faculty of Science, Kunming University of Science and Technology, Kunming 650093, China; 3 School of Material Science and Engineering, Hunan University, Changsha 410082, China;First-principles calculation on the electronic structure and optical properties of LaB_6[J];Scientia Sinica(Physica,Mechanica & Astronomica);2011-01
3 ZHANG Jia-hong1,LIU Mei1,GU Fang2,TANG Chun-mei2(1.Department of Physics,Southeast University,Nanjing 210096,China;2.School of Sciences,NUST,Nanjing 210094,China);First-principles of Electronic Structure and Optical Properties of MgCNi_3[J];Journal of Nanjing University of Science and Technology(Natural Science);2007-02
4 HU Zhi-xiang~1,WU Yu-xi~1,GU Shu-lin~2,LI Teng~3,QU Li-cheng~1 (1 Department of Physics,College of Sciences,China University of Mining and Technology, Xuzhou 221116,China; 2 National Laboratory of Solid State Microstructures,Department of Physics,Nanjing University, Nanjing 210093,China; 3 Department of Aviation Ammunition,Xuzhou Air Force College,Xuzhou 221000,China);Varying characteristics of crystal structures and optical properties of ZnO under pressure[J];Chinese Journal of Quantum Electronics;2010-05
5 Tan Ming Qiu Tao Xiang Ming Xu Xiao Jun He Jun Hui Ye Gao Xiang (Department of Physics,Zhejiang University,Hangzhou 310027,China);A study on the electronic structure,superconductivity,and optical properties of MgCNi_3[J];Acta Physica Sinica;2003-02
6 Chen Li 1,2) Li Hua 1) Dong Jian-Min 1) Pan Feng-Chun 1) Mei Liang-Mo 1) 1) (Physics and Microelectronic School, Shandong University, Jinan 250100,China) 2) (Department of Physics, Linyi Teachers University, Linyi 276005,China);Study on the spin-polarized electronic structures and atomic magnetic moments of cluster La_(8-x)Ba_xCuO_6[J];Acta Physica Sinica;2004-01
7 Zhang Jia_Hong~ 1) Liu Su~ 1) Gu Fang~ 2) Yang Li_Juan~ 1) Liu Mei~ 1) 1)(Department of Physics, Southeast University, Nanjing 210096, China)2)(Department of Physics, Nanjing University of Science and Technology, Nangjing 210094,China);First-principles calculations of electronic structure and magnetism of Gd_2Co_2Al[J];Acta Physica Sinica;2006-06
8 Zhang Jia-Hong Ma Rong Liu Su Liu Mei  (Department of Physics,Southeast University,Nanjing 210096,China);First-principles calculations on the superconductivity and magnetism of doping MgCNi_3[J];Acta Physica Sinica;2006-09
9 Yu Xiao 1) Luo Xiao-Guang 2) Chen Gui-Feng 1) Shen Jun 1) Li Yang-Xian 1) 1)(School of Materiasl Sciences and Engineering, Hebei University of Technology, Tianjin 300130, China)2)(College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004, China);First principle calculation of structural, elastic and electronic properties of XHfO_3(X=Ba, Sr)[J];Acta Physica Sinica;2007-09
10 Kong Xiang-Lan1)Hou Qin-Ying2)Su Xi-Yu1) Qi Yan-Hua1)Zhi Xiao-Fen1)1)(College of Physics and Engineering,Qufu Normal University,Qufu 273165,China)2)(Library of Qufu Normal University,Qufu 273165,China);First-principles study of the electronic structure and optical properties of Ba_(0.5)Sr_(0.5)TiO_3[J];Acta Physica Sinica;2009-06
©2006 Tsinghua Tongfang Knowledge Network Technology Co., Ltd.(Beijing)(TTKN) All rights reserved