First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure

doi:10.1088/1674-1056/20/4/047103

中国物理B ›› 2011, Vol. 20 ›› Issue (4): 47103-047103.doi: 10.1088/1674-1056/20/4/047103

First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure

周铁军¹, 张新宇², 刘日平², 郝爱民³, 朱岩³

(1)College of Mathematics and Information, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China; (2)State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China; (3)State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China;College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China

收稿日期:2010-10-16 修回日期:2010-11-23 出版日期:2011-04-15 发布日期:2011-04-15
基金资助:
Project supported by China Postdoctoral Science Foundation (Grant No. 20090450924), the National Natural Science Foundation of China (Grant Nos. 50771090 and 50821001), and Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20101333120012).

First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure

Hao Ai-Min(郝爱民)^a)b), Zhou Tie-Jun(周铁军)^c), Zhu Yan(朱岩)^a)b), Zhang Xin-Yu(张新宇)^a), and Liu Ri-Ping(刘日平)^a)†

^a State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China; ^bCollege of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China; ^c College of Mathematics and Information, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China

Received:2010-10-16 Revised:2010-11-23 Online:2011-04-15 Published:2011-04-15
Supported by:
Project supported by China Postdoctoral Science Foundation (Grant No. 20090450924), the National Natural Science Foundation of China (Grant Nos. 50771090 and 50821001), and Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20101333120012).

摘要/Abstract

摘要： An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane-wave basis set, as implemented in the CASTEP code. At elevated pressures, VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl-type one. The predicted transition pressure is 520 GPa. The elastic constant, Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time.

关键词: high pressure, first-principles calculations, elastic property, phase transition

Abstract: An investigation of the electronic, elastic and thermodynamic properties of VC under high pressure has been conducted using first-principles calculations based on density functional theory (DFT) with the plane-wave basis set, as implemented in the CASTEP code. At elevated pressures, VC is predicted to undergo a structural transition from a relatively open NaCl-type structure to a more dense CsCl-type one. The predicted transition pressure is 520 GPa. The elastic constant, Debye temperature and heat capacity each as a function of pressure and/or temperature of VC are presented for the first time.

Key words: high pressure, first-principles calculations, elastic property, phase transition

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.-b (Electron density of states and band structure of crystalline solids) 61.50.Ks (Crystallographic aspects of phase transformations; pressure effects) 65.40.Ba (Heat capacity)

郝爱民, 周铁军, 朱岩, 张新宇, 刘日平. First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure[J]. 中国物理B, 2011, 20(4): 47103-047103.

Hao Ai-Min(郝爱民), Zhou Tie-Jun(周铁军), Zhu Yan(朱岩), Zhang Xin-Yu(张新宇), and Liu Ri-Ping(刘日平) . First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure[J]. Chin. Phys. B, 2011, 20(4): 47103-047103.

参考文献 29

[1]	Levy R B and Boudart M 1973 Science 181 547
[2]	Häglund J, Guillermet A F, Grimvall G and Körling M 1993 Phys. Rev. B 48 11685
[3]	Jhi S, Ihm J, Louie S G and Cohen M L 1999 Nature 399 132
[4]	Grossman J C, Mizel A, C^oté M, Cohen M L and Louie S G 1999 Phys. Rev. B 60 6343
[5]	Vi nes F, Sousa C, Liu P, Rodriguez J A and Illas F 2005 J. Chem. Phys. 122 174709
[6]	Das T, Deb S and Mookerjee A 2005 Physica B 367 6
[7]	Vojvodic A and Ruberto C 2010 J. Phys.: Condens. Matter 22 375501
[8]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[9]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[10]	Francis G P and Payne M C 1990 J. Phys.: Condens. Matter 2 4395
[11]	Fast L, Wills J M, Johansson B and Eriksson O 1995 Phys. Rev. B 51 17431
[12]	Blanco M A, Francisco E and Lua na V 2004 Comput. Phys. Commun. 158 57
[13]	Flórez M, Recio J M, Francisco E, Blanco M A and Pendás A M 2002 Phys. Rev. B 66 144112
[14]	Chang J, Chen X R, Zhang W and Zhu J 2008 Chin. Phys. B 17 1377
[15]	Zhu J, Yu J X, Wang Y J, Chen X R and Jing G F 2008 Chin. Phys. B 17 2216
[16]	Francisco E, Blanco M A and Sanjurjo G 2001 Phys. Rev. B 63 094107
[17]	Birch F 1978 J. Geophys. Res. 83 1257
[18]	Siegel D J, Hector Jr L G and Adams J B 2003 Phys. Rev. B 67 092105
[19]	Nakamura K and Yashima M 2008 Mater. Sci. Eng. B 148 69
[20]	Gubanov V A, Ivanovsky A L and Zhukov V P 1994 Electronic Structure of Refractory Carbides and Nitrides (Cambridge: Cambridge University Press)
[21]	Ma Y, Eremets M, Oganov A R, Xie Y, Trojan I, Medvedev S, Lyakhov A O, Valle M and Prakapenka V 2009 Nature 458 182
[22]	Ma Y, Oganov A R, Li Z, Xie Y and Kotakoski J 2009 Phys. Rev. Lett. 102 065501
[23]	Xie Y, Oganov A R and Ma Y 2010 Phys. Rev. Lett. 104 177005
[24]	Gao G, Oganov A R, Li P, Li Z, Wang H, Cui T, Ma Y, Bergara A, Lyakhov A O, Litaka T and Zou G 2010 Proc. Natl. Acad. Sci. USA 107 1317
[25]	Gökovglu G 2008 J. Phys. Chem. Solids 69 2924
[26]	Sin'ko G V and Smirnov N A 2002 J. Phys.: Condens. Matter 14 6989
[27]	Pugh S F 1954 Phil. Mag. 45 823
[28]	Vaitheeswaran G, Kanchana V, Kumar R S, Cornelius A L, Nicol M F, Svane A, Delin A and Johansson B 2007 Phys. Rev. B 76 014107
[29]	Tvergaard V and Hutchinson J W 1988 J. Am. Ceram. Soc. 71 157 endfootnotesize

First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure

First-principles investigation of the electronic, elastic and thermodynamic properties of VC under high pressure

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 29

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Zitong Zhao(赵梓彤), Ran Liu(刘然), Linlin Guo(郭琳琳), Shuang Liu(刘爽), Minghong Sui(隋明宏), Bo Liu(刘波), Zhen Yao(姚震), Peng Wang(王鹏), and Bingbing Liu(刘冰冰). Pressure-induced structural transition and low-temperature recovery of sodium pentazolate[J]. 中国物理B, 2023, 32(4): 46202-046202.
[2]	Chenjun Zhang(张晨骏), Xiaoke He(何小可), Zhiyu Min(闵志宇), and Baozhong Li(李保忠). Tailoring of thermal expansion and phase transition temperature of ZrW₂O₈ with phosphorus and enhancement of negative thermal expansion of ZrW_1.5P_0.5O_7.75[J]. 中国物理B, 2023, 32(4): 48201-048201.
[3]	Xiaoya Zhang(张晓雅), Yingjie Cheng(程莹洁), Chunyu Zhao(赵春宇), Jingwan Gao(高敬莞), Dongxiao Kan(阚东晓), Yizhan Wang(王义展), Duo Qi(齐舵), and Yingjin Wei(魏英进). Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations[J]. 中国物理B, 2023, 32(3): 36803-036803.
[4]	Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), Yuan-Shuo Liu(刘元硕), Shuai Fu(傅帅),Xiao-Ning Cui(崔晓宁), Yi-Hao Wang(王易昊), and Chang-Wen Zhang(张昌文). Single-layer intrinsic 2H-phase LuX₂ (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect[J]. 中国物理B, 2023, 32(3): 37306-037306.
[5]	Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K[J]. 中国物理B, 2023, 32(3): 37501-037501.
[6]	Fuzhong Nian(年福忠) and Xia Zhang(张霞). Topological phase transition in network spreading[J]. 中国物理B, 2023, 32(3): 38901-038901.
[7]	Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal[J]. 中国物理B, 2023, 32(3): 37103-037103.
[8]	Di Zhang(张迪), Yunrui Duan(段云瑞), Peiru Zheng(郑培儒), Yingjie Ma(马英杰), Junping Qian(钱俊平), Zhichao Li(李志超), Jian Huang(黄建), Yanyan Jiang(蒋妍彦), and Hui Li(李辉). Liquid-liquid phase transition in confined liquid titanium[J]. 中国物理B, 2023, 32(2): 26801-026801.
[9]	Yuan-Shuo Liu(刘元硕), Hao Sun(孙浩), Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), and Chang-Wen Zhang(张昌文). First-principles prediction of quantum anomalous Hall effect in two-dimensional Co₂Te lattice[J]. 中国物理B, 2023, 32(2): 27101-027101.
[10]	Tina Raoufi, Jincheng He(何金城), Binbin Wang(王彬彬), Enke Liu(刘恩克), and Young Sun(孙阳). Magnetocaloric properties and Griffiths phase of ferrimagnetic cobaltite CaBaCo₄O₇[J]. 中国物理B, 2023, 32(1): 17504-017504.
[11]	Shuai Han(韩帅), Shuai Duan(段帅), Yun-Xian Liu(刘云仙), Chao Wang(王超), Xin Chen(陈欣), Hai-Rui Sun(孙海瑞), and Xiao-Bing Liu(刘晓兵). Pressure-induced stable structures and physical properties of Sr-Ge system[J]. 中国物理B, 2023, 32(1): 16101-016101.
[12]	Long Zhou(周龙), Xu-Long Zhang(张旭龙), Yu-Ying Cao(曹玉莹), Fu Zheng(郑富), Hua Gao(高华), Hong-Fei Liu(刘红飞), and Zhi Ma(马治). Prediction of flexoelectricity in BaTiO₃ using molecular dynamics simulations[J]. 中国物理B, 2023, 32(1): 17701-017701.
[13]	Wei Hu(胡伟), Wen-Wei Luo(罗文崴), Mu-Sheng Wu(吴木生), Bo Xu(徐波), and Chu-Ying Ouyang(欧阳楚英). Configurational entropy-induced phase transition in spinel LiMn₂O₄[J]. 中国物理B, 2022, 31(9): 98202-098202.
[14]	Xin Guan(关欣), Gang Chen(陈刚), Jing Pan(潘婧), and Zhi-Guo Gui(桂志国). Hard-core Hall tube in superconducting circuits[J]. 中国物理B, 2022, 31(8): 80302-080302.
[15]	Yukai Zhuang(庄毓凯) and Qingyang Hu(胡清扬). Evolution of electrical conductivity and semiconductor to metal transition of iron oxides at extreme conditions[J]. 中国物理B, 2022, 31(8): 89101-089101.