Abstract
We present an ab initio study of the structural, electronic and thermodynamic properties of TlX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations implemented in VASP (Viena Ab-initio Simulation Package) is used. The calculated lattice parameter, elastic constants, and band structures are compared with other available theoretical results, and good agreement is obtained. In addition, we have calculated the transition pressure (P t ) from zinc-blende (ZB) to (rock-salt) NaCl structures, and have examined some thermodynamic properties.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
M. Van Schilfgaarde, A-B Chen, A. Sher, Appl. Phys. Lett. 62, 1857 (1992)
M. Van Schilfgaarde, A-B Chen, S. Krishnamurhy, A. Sher, Appl. Phys. Lett. 65, 2714 (1994)
N. Saidi-Houat, A. Zaoui, M. Ferhat, J. Phys.: Condens. Matter 19, 106221 (2007)
G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1994)
G. Kresse, J. Furthmäuller, Comp. Mat. Sci. 6, 15 (1996)
G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)
G. Kresse, J. Furthmäuller, Phys. Rev. B 54, 11169 (1996)
P.E. Blochl, Phys. Rev. B 50, 17953 (1994)
J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048(1981)
J.P. Perdew et al., Phys. Rev. B 46, 6671 (1992)
D.M. Ceperley, B.I. Alder, Phys. Rev. Lett. 45, 566 (1980)
J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
F.D. Murnaghan, Proc. Natl. Acad. Sci. USA 30, 5390 (1994)
S.Q. Wang, H.Q. Ye, Phys. Rev. B 66, 235111 (2002)
Y.O. Ciftci, K. Colakoglu, E. Deligoz, H. Ozisik, Mat. Chem. Phys. 108, 120 (2008)
J. Mehl, Phys. Rev. B 47, 2493 (1993)
O.H. Nielsen, R.M. Martin, Phys. Rev. Lett. 50, 697 (1983)
Y. Le Page, P. Saxe, Phys. Rev. B 65, 104104 (2002)
S.Q. Wang, H.Q. Ye, Phys. Status Solidi B 240, 45 (2003)
B. Mayer et al., Intermetallics 11, 23 (2003)
I. Johnston, G. Keeler, R. Rollins, S. Spicklemire, Solid State Physics Simulations, The Consortium for Upper-Level Physics Software (Jhon Wiley, New York, 1996)
E. Schreiber, O.L. Anderson, N. Soga, Elastic Constants and their Measurements (McGraw-Hill, New York, 1973)
M.E. Fine, L.D. Brown, H.L. Marcus, Scr. Metall. 18, 951 (1984)
Author information
Authors and Affiliations
About this article
Cite this article
Ciftci, Y.O., Colakoglu, K. & Deligoz, E. A first-principles studies on TlX (X=P, As). centr.eur.j.phys. 6, 802–807 (2008). https://doi.org/10.2478/s11534-008-0109-y
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.2478/s11534-008-0109-y