| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
|
|
|
|
The Structural, Dielectric, Lattice Dynamical and Thermodynamic Properties of Zinc-Blende CdX (X= S, Se, Te) from First-Principles Analysis |
| FENG Shi-Quan1**, LI Jun-Yu1, CHENG Xin-Lu2 |
1School of Physicas and Electronic Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002
2Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
|
|
| Cite this article: |
|
FENG Shi-Quan, LI Jun-Yu, CHENG Xin-Lu 2015 Chin. Phys. Lett. 32 036301 |
|
|
|
|
Abstract The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX (X=S, Se, Te) are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculated lattice constants and bulk modulus are compared with the published experimental and theoretical data. In addition, the Born effective charges, electronic dielectric tensors, phonon frequencies, and longitudinal optical-transverse optical splitting are calculated by the linear-response approach. Some of the characteristics of the phonon-dispersion curves for zinc-blende CdX (X= S, Se, Te) are summarized. What is more, based on the lattice dynamical properties, we investigate the thermodynamic properties of CdX (X= S, Se, Te) and analyze the temperature dependences of the Helmholtz free energy F, the internal energy E, the entropy S and the constant-volume specific heat Cv. The results show that the heat capacities for CdTe, CdSe, and CdS approach approximately to the Petit-Dulong limit 6R.
|
|
|
Published: 26 February 2015
|
|
| PACS: |
63.20.dk
|
(First-principles theory)
|
| |
67.25.bd
|
(Thermodynamic properties)
|
| |
05.70.Ce
|
(Thermodynamic functions and equations of state)
|
|
|
|
|
|
[1] Hurwitz C E 1966 Appl. Phys. Lett. 8 121
[2] Nicoll F H 1966 Appl. Phys. Lett. 9 13
[3] Giardini A, Ambrico M, Smaldone D, Martino R, Capozzi V, Perna G and Lorusso G F 1997 Mater. Sci. Eng. B 43 102
[4] Rowe J M, Nicklow R M, Price D L and Zanio K 1974 Phys. Rev. B 10 671
[5] Talwar D N, Yang T, Feng Z C and Becla P 2011 Phys. Rev. B 84 174203
[6] Corso A D, Baroni S, Resta R and Gironcoli S 1993 Phys. Rev. B 47 3588
[7] Rajput B D and Browne D A 1996 Phys. Rev. B 53 9052
[8] Wei S H and Zhang S B 2000 Phys. Rev. B 62 6944
[9] Deligoz E, Colakoglu K and Ciftci Y 2006 Physica B 373 124
[10] Hannachi L and Bouarissa N 2009 Physica B 404 3650
[11] Ouendadji S, Ghemid S, Meradji H and Hassan F 2011 Comput. Mater. Sci. 50 1460
[12] Kunc K and Martin R M 1982 Phys. Rev. Lett. 48 406
[13] Giannozzi P, Gironcoli S, Pavone P and Baroni S 1991 Phys. Rev. B 43 7231
[14] Gonze X and Lee C 1997 Phys. Rev. B 55 10355
[15] Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Joller F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y and Allan D C 2002 Comput. Mater. Sci. 25 478
[16] The ABINIT code is a common project of the Universite Catholique de Louvain, Corning Incorporated and other contributors, http://www.abinit.org
[17] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[18] Topp W C and Hopfield J J 1973 Phys. Rev. B 7 1295
[19] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[20] Locherer T, Dubrovinsky L and Fuess H 2007 Solid State Commun. 143 408
[21] Ren D H and Cheng X L 2012 Chin. Phys. B 21 127103
[22] Zakharov O, Rubio A, Blase X, Cohen M L and Loui S G 1994 Phys. Rev. B 50 10780
[23] Madelung O, Schulz M, Weiss H and Landolt-Borstein 1982 Numerical Data and Functional Relationships in Science and Technology (Berlin: Springer)
[24] Wei S H and Zunger A 1988 Phys. Rev. B 37 8958
[25] Liu Q J, Zhang N C, Liu F S and Liu Z T 2014 Chin. Phys. B 23 047101
[26] Yu Y, Zhou J J, Han H L, Zhang C Y, Cai T, Song C Q and Gao T 2009 J. Alloys Compd. 471 492
[27] Madelung O, Osten W von der, Rossler U 1987 Zahlenwerte und Funktionen aus Naturwissenschaften und Technik (Berlin: Springer-Verlag)
[28] Martin R M 1972 Phys. Rev. B 5 1607
[29] Hennion B, Moussa F, Pepy G and Kunk K 1971 Phys. Lett. A 36 376
[30] Petit A T and Dulong P L 1819 Ann. Chim. Phys. 10 395 |
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
