CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prev
Next
|
|
|
Mechanical and thermodynamic properties of the monoclinic and orthorhombic phases of SiC2N4 under high pressure from first principles |
Miao Nan-Xi (苗楠茜)a, Pu Chun-Ying (濮春英)a, He Chao-Zheng (何朝政)a, Zhang Fei-Wu (张飞武)b c, Lu Cheng (卢成)a, Lu Zhi-Wen (卢志文)a, Zhou Da-Wei (周大伟)a |
a College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China; b Nanochemistry Research Institute, Curtin University, Perth, WA-6845, Australia; c State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550002, China |
|
|
Abstract First principles calculations are preformed to systematically investigate the electronic structures, elastic and thermodynamic properties of the monoclinic and orthorhombic phases of SiC2N4 under pressure. The calculated structural parameters and elastic moduli are in good agreement with the available theoretical values at zero pressure. The elastic constants of the two phases under pressure are calculated by stress–strain method. It is found that both phases satisfy the mechanical stability criteria within 60 GPa. With the increase of pressure, the degree of the anisotropy decreases rapidly in the monoclinic phase, whereas it remains almost constant in the orthorhombic phase. Furthermore, using the hybrid density-functional theory, the monoclinic and orthorhombic phases are found to be wide band-gap semiconductors with band gaps of about 2.85 eV and 3.21 eV, respectively. The elastic moduli, ductile or brittle behaviors, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in both phases are also investigated in detail.
|
Received: 27 April 2014
Revised: 15 June 2014
Accepted manuscript online:
|
PACS:
|
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
|
62.20.D-
|
(Elasticity)
|
|
71.20.-b
|
(Electron density of states and band structure of crystalline solids)
|
|
Fund: Projected supported by the Henan Joint Funds of the National Natural Science Foundation of China (Grant Nos. U1304612, U1404608, and U1404216), the Special Fund for the Theoretical Physics of China (Grant No. 11247222), the Nanyang Normal University Science Foundation, China (Grant Nos. ZX2010011, ZX2012018, and ZX2014088), the National Natural Science Foundation of China (Grant Nos. 11304167 and 51374132), the Postdoctoral Science Foundation of China (Grant No. 20110491317), and the Young Core Instructor Foundation of Henan Province, China (Grant No. 2012GGJS-152). |
Corresponding Authors:
Zhou Da-Wei
E-mail: zhoudawei@nynu.edu.cn
|
Cite this article:
Miao Nan-Xi (苗楠茜), Pu Chun-Ying (濮春英), He Chao-Zheng (何朝政), Zhang Fei-Wu (张飞武), Lu Cheng (卢成), Lu Zhi-Wen (卢志文), Zhou Da-Wei (周大伟) Mechanical and thermodynamic properties of the monoclinic and orthorhombic phases of SiC2N4 under high pressure from first principles 2014 Chin. Phys. B 23 127101
|
|
| [1] | Wentorf R H, DeVries R C and Bundy F P 1980 Science 208 873
|
|
| [2] | Leger J M and Haines J 1997 Endeavour. 21 121
|
|
| [3] | Brook R J 1999 Nature 400 312
|
|
| [4] | Brazhkin V V, Lyapin A G and Hemley R J 2002 Phil. Mag. A 82 231
|
|
| [5] | McMillan P F 2002 Nat. Mater. 1 19
|
|
| [6] | Teter D M and Hemley R J 1996 Science 271 53
|
|
| [7] | Kaner R B, Gilman J J and Tolbert S H 2005 Science 308 1268
|
|
| [8] | Tian Y J, Xu B, Yu D L, Ma Y M, Wang Y B, Jiang Y B, Hu W T, Tang C C, Gao Y F, Luo K, Zhao Z S, Wang L M, Wen B, He J L and Liu Z Y 2013 Nature 493 385
|
|
| [9] | Zhang X X, Wang Y C, Lv J, Zhu C Y, Li Q, Zhang M, Li Q and Ma Y M 2013 J. Chem. Phys. 138 114101
|
|
| [10] | Li Q, Liu H Y, Zhou D, Zheng W T, Wu Z J and Ma Y M 2012 Phys. Chem. Chem. Phys. 14 13081
|
|
| [11] | Xu L F, Zhao Z S, Wang L M, Xu B, He J L, Liu Z Y and Tian Y J 2010 J. Phys. Chem. C 114 22688
|
|
| [12] | Liu H Y, Li Q, Zhu L and Ma Y M 2011 Phys. Lett. A 375 771
|
|
| [13] | Li Q, Wang M, Oganov A R, Cui T, Ma Y M and Zou G T 2009 J. Appl. Phys. 105 053514
|
|
| [14] | Tian F B, Wang J H, He Z, Ma Y M, Wang L C, Cui T, Chen C B, Liu B B and Zou G T 2008 Phys. Rev. B 78 235431
|
|
| [15] | Gong Z, Wang E G, Xu G C and Chen Y 1999 Thin Solid Films 348 114
|
|
| [16] | Chen L C, Chen K H, Wei, S L, Kichambare P D, Wu J J, Lu T R and Kuo C T 1999 Thin Solid Films 355-356 112
|
|
| [17] | Sundaram K B, Alizadeh Z, Todi R M and Desai V H 2004 Mater. Sci. Eng. A 368 103
|
|
| [18] | Wang C Z, Wang E G and Dai Q Y 1998 J. Appl. Phys. 83 1975
|
|
| [19] | Lowther J E, Amkreutz M, Frauenheim T, Kroke E and Riedel R 2003 Phys. Rev. B 68 033201
|
|
| [20] | Zhang X Y, Chen Z W, Du H J, Yang C, Ma M Z, He J L, Tian Y J and Liu R P 2008 J. Appl. Phys. 103 083533
|
|
| [21] | Du H J, Li D C, He J L, Yu D L, Xu B, Liu Z Y, Wang H T and Tian Y J 2009 Diamond Relat. Mater. 18 72
|
|
| [22] | Riedel R, Greiner A, Miche G, Dressler W, Fuess H, Bill J and Aldinger F 1997 Angew. Chem., Int. Ed. Engl. 36 603
|
|
| [23] | Wang H B, Li Q, Wang H, Liu H Y, Cui T and Ma Y M 2010 J. Phys. Chem. C 114 8609
|
|
| [24] | Ding Y C, Chen M, Jiang M H and Gao X Y 2012 Physica B 407 4323
|
|
| [25] | Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717
|
|
| [26] | Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
|
|
| [27] | Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
|
|
| [28] | Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
|
| [29] | Vanderbilt D 1990 Phys. Rev. B 41 7892
|
|
| [30] | Krukau A V, Vydrov O A, Izmaylov A F and Scuseria G E 2006 J. Chem. Phys. 125 224106
|
|
| [31] | Mulliken R S 1955 J. Chem. Phys. 23 1833
|
|
| [32] | Nye J F 1985 Physical Properties of Crystals (Oxford: Oxford University Press)
|
|
| [33] | Voigt W 1928 Lehrburch der Kristallphys (Leipzig: Teubner Press)
|
|
| [34] | Reuss A and Angew Z 1929 Math. Mech. 9 49
|
|
| [35] | Hill R 1952 Proc. Phys. Soc. Lond. 65 349
|
|
| [36] | Nieto Sanz D, Loubeyre P, Crichton W and Mezouar M 2004 Phys. Rev. B 70 214108
|
|
| [37] | Hu Z G, Yoshimura M, Mori Y and Sasaki T 2004 J. Cryst. Growth 260 287
|
|
| [38] | Pugh S F 1954 Philos. Mag. 45 823
|
|
| [39] | Frantsevich I N, Voronov F F and Bokuta S A 1983 Elastic Constants and Elastic Moduli of Metals and Insulators Handbook (Kiev: Naukova Dumka)
|
|
| [40] | Ravindran P, Fast L, Korzhavyi P A, Johnnsson B, Wills J and Eriksson O 1998 J. Appl. Phys. 84 4891
|
|
| [41] | Chung D H and Buessem W R 1968 Anisotropy in Single-crystal Refractory Compounds: Proceedings (New York: Plenum Press)
|
|
| [42] | Ranganathan S I and Ostoja-Starzewski M 2008 Phys. Rev. Lett. 101 055504
|
|
| [43] | Anderson O L 1963 J. Phys. Chem. Solids 24 909
|
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
|
|
|