Ab Initio Lattice Dynamics and Thermodynamics of MgS and Related II-VI Semiconductors in Zincblende Structure


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The lattice dynamics and thermodynamic properties of MgS and related II-VI compounds are studied by the first-principles linear-response function calculation in the framework of densityfunctional perturbation theory. The ab initio structural, mechanic and dielectric parameters of these phases are presented. From the theoretical phonon dispersion relations, the linear thermal expansion coefficient and its temperature dependence are calculated. The differences in structural and thermodynamic behaviors of these compounds are explained from their phonon dispersion characters.



Materials Science Forum (Volumes 561-565)

Main Theme:

Edited by:

Young Won Chang, Nack J. Kim and Chong Soo Lee




S. Q. Wang "Ab Initio Lattice Dynamics and Thermodynamics of MgS and Related II-VI Semiconductors in Zincblende Structure", Materials Science Forum, Vols. 561-565, pp. 1907-1910, 2007

Online since:

October 2007





[1] S. Biernacki and M. Scheffler: Phys. Rev. Lett. 63 (1989), p.290.

[2] G. M. Rignanese, J. P. Michenaud and X. Gonze: Phys. Rev. B 53 (1996), pp.4488-12 α (T) (10 -6 K -1) T (K) ZnTe ZnSe MgS CdTe.

[3] P. Pavone, K. Karch, O. Schutt, W. Windl, D. Strauch, P. Giannozzi and S. Baroni: Phys. Rev. B 48 (1993), p.3156.

DOI: 10.1103/physrevb.48.3156

[4] X. Gonze, J. -M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. -M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J. -Y. Raty and D.C. Allan: Computational Materials Science 25 (2002), p.478.

DOI: 10.1016/s0927-0256(02)00325-7

[5] The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (URL http: /www. abinit. org).

[6] X. Gonze: Phys. Rev. B 55 (1997), p.10337.

[7] N. Troullier and J. L. Martins: Phys. Rev. B 43 (1991), p. (1993).

[8] J.P. Perdew and Y. Wang: Phys. Rev. B 45 (1992), p.13244.

[9] S. Q. Wang: J. Cryst. Growth 287 (2006), p.185.

[10] S. Q. Wang: Appl. Phys. Lett. 88 (2006), p.061902.

[11] V. Kumar and B. S. R. Sastry: Cryst. Res. Technol. 36 (2001), p.565.

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