| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory |
| Liu Li(刘丽)a)b), Wei Jian-Jun(韦建军)a), An Xin-You(安辛友)b), Wang Xue-Min(王雪敏)b), Liu Hui-Na(刘会娜)b), and Wu Wei-Dong(吴卫东)b)† |
| a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Reseach Centre of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China |
|
|
|
|
Abstract The phase transition of gallium phosphide (GaP) from zinc-blende (ZB) to a rocksalt (RS) structure is investigated by the plane-wave pseudopotential density functional theory (DFT). Lattice constant a0, elastic constants cij, bulk modulus B0 and the pressure derivative of bulk modulus B0' are calculated. The results are in good agreement with numerous experimental and theoretical data. From the usual condition of equal enthalpies, the phase transition from the ZB to the RS structure occurs at 21.9 GPa, which is close to the experimental value of 22.0 GPa. The elastic properties of GaP with the ZB structure in a pressure range from 0 GPa to 21.9 GPa and those of the RS structure in a pressure range of pressures from 21.9 GPa to 40 GPa are obtained. According to the quasi-harmonic Debye model, in which the phononic effects are considered, the normalized volume V/V0, the Debye temperature θ, the heat capacity Cv and the thermal expansion coefficient $\alpha$ are also discussed in a pressure range from 0 GPa to 40 GPa and a temperature range from 0 K to 1500 K.
|
Received: 12 November 2010
Revised: 13 May 2011
Accepted manuscript online:
|
|
PACS:
|
62.20.D-
|
(Elasticity)
|
| |
65.40.-b
|
(Thermal properties of crystalline solids)
|
| |
62.50.-p
|
(High-pressure effects in solids and liquids)
|
| |
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
|
Cite this article:
Liu Li(刘丽), Wei Jian-Jun(韦建军), An Xin-You(安辛友), Wang Xue-Min(王雪敏), Liu Hui-Na(刘会娜), and Wu Wei-Dong(吴卫东) Investigations of phase transition, elastic and thermodynamic properties of GaP by using the density functional theory 2011 Chin. Phys. B 20 106201
|
| [1] |
Sukit L, Reunchan P, Janotti A and Chris G V W 2008 Phys. Rev. B 77 195209
|
| [2] |
Sjakste J, Vast N and Tyuterev V 2007 Phys. Rev. Lett. 99 236405
|
| [3] |
Rashid Ahmed R, Aleem F, Hashemifar S J and Akbarzadeh H 2008 Physica B: Conden. Matter 403 1876
|
| [4] |
Garcfa A and Cohen M L 1993 Phys. Rev. B 47 6751
|
| [5] |
Mujica A and Needs R J 1997 Phys. Rev. B 55 9659
|
| [6] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [7] |
Hammer B, Hansen L B and Norskov J K 1999 Phys. Rev. B 59 7413
|
| [8] |
Payne M C, Teter M P, Allen D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
|
| [9] |
Milman V, Winkler B, White J A, Packard C J, Payne M C, Akhmatskaya E V and Nobes R H 2000 Int. J. Quantum Chem. 77 895
|
| [10] |
Arbouche O, Belgoum`ene B, Soudini B, Azzaz Y, Bendaoud H and Amara K 2010 Comput. Mater. Sci. 47 685
|
| [11] |
Birch F 1947 Phys. Rev. 71 809
|
| [12] |
Wentzcovitch R M, Chang K J and Cohen M L 1986 Phys. Rev. B 34 1071
|
| [13] |
Bouhafs B, Aourag H and Cartier M 2000 J. Phys.: Conden. Matter 12 5655
|
| [14] |
Madelung O and Landolt B 1982 Numerical Data and Functional Relationships in Science and Technology New Series (Berlin: Springer)
|
| [15] |
Madelung O and Landolt B 1982 Semiconductors, Physics of Group IV Elements and III-V Compounds, New Series, Group III, Vol. 17 (Berlin: Springer-Verlag)
|
| [16] |
Pinceaux J P, Besson J M, Rimsky A and Weil G 1980 High Pressure Science and Technolgy, Proceedings of the 8th AIR APT Conference (Oxford: Pergamon)
|
| [17] |
Baublitz M and Ruoff A L 1982 J. Appl. Phys. 53 6179
|
| [18] |
Miller A J, Saunders G A and Yogurtcu Y K 1981 Philos. Mag. A 43 1447
|
| [19] |
Froyen S and Cohen M L 1983 Phys. Rev. B 28 3258
|
| [20] |
Debye P and Ann 1912 Physica 39 789
|
| [21] |
Petit A T, Dulong P L and Ann 1819 Chim. Phys. 10 395
|
| [22] |
Wang J H, Li J, Yip S, Phillpot S and Wolf D 1995 Phys. Rev. B 52 12627
|
| [23] |
Wallace D C 1972 Thermodynamics of Crystals (New York: Wiley) Sec. 24
|
| [24] |
Karki B B, Ackland G J and Crain J 1997 J. Phys.: Conden. Matter 9 8579
|
| [25] |
Barron T H K and Klein M L 1965 Proc. Phys. Soc. 85 523
|
| [26] |
Alain P and Marcos G 1999 Phys. Rev. B 60 1468
|
| [27] |
Gehrlich D and Wolf M 1980 High Pressure Science and Technology (Oxford: Pergamon) p. 506
|
| [28] |
Blanco M A, Francisco E and Luana V 2004 Comput. Phys. Commun. 158 7
|
| [29] |
Maradudin A A, Montroll E W, Weiss G H and Ipatova I P 1971 Theory of Lattice Dynamics in the Harmonic Approximation (New York: Academic)
|
| [30] |
Blanco M A, Mart'hin Pend'as A, Francisco E, Recio J M and Franco R 1996 J. Mol. Struct. 368 245
|
| [31] |
Fl'Orez M, Recio J M, Francisco E, Blanco M A and Pend'as A M 2002 Phys. Rev. B 66 144112
|
| [32] |
Francisco E, Recio J M, Blanco M A and Mart'hin Pend'as A 1998 J. Phys. Chem. 102 1595
|
| [33] |
Francisco E, Sanjurjo G and Blanco M A 2001 Phys. Rev. B 63 094107
|
| [34] |
Poirier J P 2000 Introduction to the Physics of the Earth's Interior (Oxford: Cambridge University Press) p. 11
|
| [35] |
Cheng Y, Lu L Y, Jia O H and Chen X R 2008 Chin. Phys. B 17 1355
|
| [36] |
Yu J X, Fu M, Ji G F and Chen X R 2009 Chin. Phys. B 18 2690
|
| [37] |
Chen D, Chen J D, Zhao L H, Wang C L, Yu B H and Shi D H 2009 Chin. Phys. B 18 738
|
| [38] |
Liu N N, Song R B and Du D W 2009 Chin. Phys. B 18 1979
|
| [39] |
Einstein A and Ann 1907 Physica 22 80
|
| [40] |
Nernst W, Lindemann A F, Elektrochem Z and Angew 1977 Phys. Chem. 17 817
|
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
