|
|
|
First principle calculations of thermodynamic properties of pure graphene sheet and graphene sheets with Si, Ge, Fe, and Co impurities |
| A Kheyri1, Z Nourbakhsh2 |
1. Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, Tehran, Iran;
2. Physics Department, Faculty of Science, University of Isfahan, Isfahan, Iran |
|
|
|
|
Abstract The thermal properties of pure graphene and graphene-impurity (impurity = Fe, Co, Si, and Ge) sheets have been investigated at various pressures (0-7 GPa) and temperatures (0-900 K). Some basic thermodynamic quantities such as bulk modulus, coefficient of volume thermal expansion, heat capacities at constant pressure and constant volume of these sheets as a function of temperature and pressure are discussed. Furthermore, the effect of the impurity density and tensile strain on the thermodynamic properties of these sheets are investigated. All of these calculations are performed based on the density functional theory and full quasi harmonic approximation.
|
Received: 14 December 2015
Revised: 15 April 2016
Accepted manuscript online:
|
|
PACS:
|
31.15.E-
|
|
| |
73.22.Pr
|
(Electronic structure of graphene)
|
| |
65.80.Ck
|
(Thermal properties of graphene)
|
|
Corresponding Authors:
Z Nourbakhsh
E-mail: z.nourbakhsh@sci.ui.ac.ir
|
Cite this article:
A Kheyri, Z Nourbakhsh First principle calculations of thermodynamic properties of pure graphene sheet and graphene sheets with Si, Ge, Fe, and Co impurities 2016 Chin. Phys. B 25 093102
|
| [1] |
Heyrovska R 2008 arXiv:0804.4086
|
| [2] |
Novoselov S 2010 Scientific Background on the Nobel Prize in Physics 2010, GRAPHENE (The Royal Swedish Academy of Science)
|
| [3] |
Wallace P R 1947 Phys. Rev. 71 622
|
| [4] |
Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang, Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666
|
| [5] |
Otero-de-la-Roza A, Abbasi-Pérez D and Luaña V 2011 Comput. Phys. Commun. 182 2232
|
| [6] |
Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
|
| [7] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [8] |
Perdew J P, Burke K and Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
|
| [9] |
Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2014 WIEN2k, An Augmented Plane Wave plus Local Orbitals Program for Calculating Crystal Properties (Vienna: University of Technology)
|
| [10] |
Anderson O K 1975 Phys. Rev. B 12 3060
|
| [11] |
Loucks T L and Benjamin W A 1967 Augmented Plan Wave Method (New York: W.A. Benjamin, Inc)
|
| [12] |
Ashcroft N W and Mermin N D 1976 Solid State Physics (New York: Thomson Learning Inc)
|
| [13] |
Chen X J, Zhang C, Meng Y, Zhang R Q, Lin H Q, Struzhkin V V and Mao H K 2011 Phys. Rev. Lett. 106 135502
|
| [14] |
Umemoto K, Wentzcovitch R M, Saito S and Miyake T 2010 Phys. Rev. Lett. 104 125504
|
| [15] |
Wood B C and Marzari N 2009 Phys. Rev. Lett. 103 185901
|
| [16] |
Oganov A R, Chen J, Gatti C, Ma Y, Glass C W, Liu Z, Yu T, Kurakevych O O and Solozhenko V L 2009 Nature 457 863
|
| [17] |
Birch F 1947 Phys. Rev. 71 809
|
| [18] |
Keyri A, Nourbakhsh Z and Darabi E 2016 J. Supercond. Nov. Magn. 29 985
|
| [19] |
Lee C, Wei X, Kysar J W and Hone J 2008 Science 321 385
|
| [20] |
Frank I W, Tanenbaum D M, Van der Zande A M and McEuen P L 2007 Vac. Sci. Technol. B 25 2558
|
| [21] |
Liu F, Ming P and Li J 2007 Phys. Rev. B 76 064120
|
| [22] |
Lier G V, Alsenoy C V, Doren V V and Geerlings P 2000 Chem. Phys. Lett. 326 181
|
| [23] |
Zhao H, Min K and Aluru N R 2009 Nano Lett. 9 3012
|
| [24] |
Zhao H and Aluru N R 2010 J. Appl. Phys. 108 064321
|
| [25] |
Sakhaee-Pour A 2009 Solid State Commun. 149 91
|
| [26] |
Zakharchenko K V, Katsnelson M I and Fasolino A 2009 Phys. Rev. Lett. 102 046808
|
| [27] |
Tsai J and Tu J 2010 Mater. Des. 31 194
|
| [28] |
McSkimin H J and Andreatch P 1972 J. Appl. Phys. 43 2944
|
| [29] |
Roundy D and Cohen M L 2001 Phys. Rev. B 64 212103
|
| [30] |
Zhang Y, Sun H and Chen C 2004 Phys. Rev. Lett. 93 195504
|
| 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
|
|
|
