First-Principles Calculations for Thermodynamic Properties of Perovskite-Type Superconductor MgCNi3
ZHANG Wei1, LI Zhe1, CHEN Xiang-Rong1,2, CAI Ling-Cang3, JING Fu-Qian 1,3
1School of Physical Science and Technology, Sichuan University, Chengdu 6100642International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 1100163Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900
First-Principles Calculations for Thermodynamic Properties of Perovskite-Type Superconductor MgCNi3
ZHANG Wei1, LI Zhe1, CHEN Xiang-Rong1,2, CAI Ling-Cang3, JING Fu-Qian 1,3
1School of Physical Science and Technology, Sichuan University, Chengdu 6100642International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 1100163Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900
摘要The ground state properties and equation of state of the non-oxide perovskite-type superconductor MgCNi3 are investigated by first-principles calculations based on the plane-wave basis set with the local density approximation (LDA) as well as the generalized gradient approximation (GGA) for exchange and correlation, which agree well with both theoretical calculations and experiments. Some thermodynamic properties including the heat capacity, the thermal expansion coefficient and the Grüneisen parameter for perovskite structure MgCNi3 are obtained. The dependences of these thermodynamic properties on pressure and temperature are given for the first time.
Abstract：The ground state properties and equation of state of the non-oxide perovskite-type superconductor MgCNi3 are investigated by first-principles calculations based on the plane-wave basis set with the local density approximation (LDA) as well as the generalized gradient approximation (GGA) for exchange and correlation, which agree well with both theoretical calculations and experiments. Some thermodynamic properties including the heat capacity, the thermal expansion coefficient and the Grüneisen parameter for perovskite structure MgCNi3 are obtained. The dependences of these thermodynamic properties on pressure and temperature are given for the first time.
[1] He T, Huang Q, Ramirez A P, Wang Y, Regan K A, Rogado N, Hayward MA, Haas M K, Slusky J S, Inumara K, Zandbergen H W, Ong N P and Cava RJ 2001 Nature 411 54 [2] Lin J Y, Ho P L, Huang H L, Lin P H, Zhang, Y L. Yu R C, Jin C Qand Yang H D 2003 Phys. Rev. B 67 052501 [3] Singer P M, Imai T, He T, Hayward M A and Cava R J 2001 Phys.Rev. Lett. 87 257601 [4] Rosner H, Weht R, Johannes M D, Pickett W E and Tossatti E 2002Phys. Rev. Lett. 88 027001 [5] Singh D J and Mazin I I 2001 Phys. Rev. B 64 140507 [6] Shim J H, Kwon S K and Min B I 2001 Phys. Rev. B 64 180510 [7] Dugdale S B and Jarlborg T 2001 Phys. Rev. B 64 100508 [8] Shein I R, Ivanovskii A L, and Medvedeva N I 2001 JETP Lett. 74 122 [9] Ignatov A Yu, Savrasov S Y and Tyson T A 2003 Phys. Rev.B 68 220504 [10] W\"alte A, Fuchs G, M\"uller K H, Handstein A, Nenkov K,Narozhnyi V N, Drechsler S L, Shulga S, Schulty L and Rosner H 2004 {\itPhys. Rev. B 70 174503 [11] Loa I, Syassen K, Hanfland M, Zhang Y L, Yu R C, and Jin C Q 2002Internal Report, MPI/FKF, Stuttgart (see poster under http://www.fkf.mpg.de/hd/) [12] Zhang Y L, Li F Y, Chen L C, Liu J, Yu R C, Liu Z Y, Yu W and JinC Q 2003 Chin. Sci. Bull. 48 2287 [13] Kumar R S, Cornelius A L, Shen Y, Kumary T G, Janaki J, ValsakumarM C and Nicol M F 2005 Physica B 363 190 [14] Vanderbilt D 1990 Phys. Rev. B 41 7892 [15] Vosko S H, Wilk L and Nusair M 1980 Can. J. Phys. 582100 [16] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 [17] Parrinello M and Rahman A 1980 Phys. Rev. Lett. 451196. [18] Parrinello M, Rahman A 1981 J. Appl. Phys. 527182. [19] Blanco M A, Francisco E, and Luana V 2004 Comput. Phys.Commun. 158 57 [20] Birch F 1947 Phys. Rev. 71 809 [21] Kumary T G, Janaki J, Mani A, Jaya S M, Sastry V S, Hariharan Y,Radhakrishnan T S and Valsakumar M C 2002 Phys. Rev. B 66 064510 [22] Vaitheeswaran G, Kanchana V, Svane A and Delin A 2007 J.Phys.: Condens. Matter 19 326214 [23] Okoye C M I 2003 J. Phys.: Condens. Matter 15 833 [24] Sieberer M, Mohn P and Redinger J 2007 Phys. Rev. B 75 024431 [25] Heid R, Renker B, Schober H, Adelmann P, Ernst D and Bohnen K P2004 Phys. Rev. B 69 092511 [26] T\"ut\"unc\"u H M and Srivastava G P 2006 J. Phys.:Condens. Matter 18 11089 [27] Nagamatsu J, Nakagawa N, Muranaka T, Zenitani Y and Kimitsu J A2001 Nature 410 63 [28] Wang H Y, Chen X R, Zhu W J and Cheng Y 2005 Phys. Rev.B 72 172502 [29] Zhou B, Wang R J, Zhang Y L , Li F Y, Yu R C and Jin C Q 2003Chin. J. High Pressure Phys. 17 157 [30] Huang Q, He T, Regan K A, Rogado N, Hayward M, Haas M K, Inumaru Kand Cava R J 2001 Physica C 363 215
2008, Vol. 25 
