Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure

doi:10.1088/1674-1056/21/10/106301

Abstract Structural and lattice dynamical properties of ReB₂, RuB₂, and OsB₂ in the ReB₂ structure are studied in the framework of density functional theory within the generalized gradient approximation. The present results show that these compounds are dynamically stable for the considered structure. The temperature-dependent behaviors of thermodynamical properties such as internal energy, free energy, entropy, and heat capacity are also presented. The obtained results are in good agreement with the available experimental and theoretical data.

Keywords: ab initio calculations lattice dynamical properties thermodynamical properties diborides

Received: 02 January 2012
Revised: 21 May 2012
Accepted manuscript online:

PACS:	63.20.D-	(Phonon states and bands, normal modes, and phonon dispersion)
	71.15.Nc	(Total energy and cohesive energy calculations)
	65.40.Ba	(Heat capacity)

Corresponding Authors: E. Deligoz
E-mail: edeligoz@yahoo.com

Cite this article:

E. Deligoz, K. Colakoglu, Y. O. Ciftci Lattice dynamical and thermodynamical properties of ReB₂, RuB₂, and OsB₂ compounds in the ReB₂ structure 2012 Chin. Phys. B 21 106301

[1]	Ren F Z, Wang Y X and Zhang G B 2009 Chin. Phys. Lett. 26 016102
[2]	Zhou W, Wu H and Yildirim T 2007 Phys. Rev. B 76 184113
[3]	Simunek A 2009 Phys. Rev. B 80 060103(R)
[4]	Kaner R B, Gilman J J and Tolbert S H 2005 Mater. Sci. 308 1268
[5]	Chung H Y, Weinberger M B, Yang J, Tolbert S H and Kaner R B 2008 Appl. Phys. Lett. 92 261904
[6]	Chung H Y, Weinberger M B, Levine J B, Kavner A, Yang J M, Tolbert S H and Kaner R B 2007 Science 316 436
[7]	Koehler M R, Keppens V, Sales B C, Jin R and Mandrus D 2009 J. Phys. D: Appl. Phys. 42 095414
[8]	Qin J, He D, Wang J, Fang L, Lei L, Li Y, Hu J, Kou Z and Bi Y 2008 Adv. Mater. 20 4780
[9]	Pellicer-Porres J, Segura A, Muñoz A, Polian A and Congeduti A 2010 J. Phys.: Condens. Matter 22 045701
[10]	Otani S, Korsukova M M and Aizawa T 2009 J. Alloy Compd. 47 L28
[11]	Peng F, Liu Q, Fu H and Yang X 2009 Solid State Comm. 149 56
[12]	Aydin S and Simsek M 2009 Phys. Rev. B 80 134107
[13]	Hao X, Xu Y, Wu Z, Zhou D, Liu X, Cao X and Meng J 2006 Phys. Rev. B 74 224112
[14]	Liang Y C and Zhang B 2007 Phys. Rev. B 76 132101
[15]	Li Y L, Zhong G H and Zhi Z 2009 Chin. Phys. B 18 4437
[16]	Zhang R F, Veprek S and Argon A S 2007 Appl. Phys. Lett. 91 201914
[17]	Wang Y X 2007 Appl. Phys. Lett. 91 101904
[18]	Frotscher M, Hölzel M, Albert B and Anorg Z 2010 Allg. Chem. 636 1783
[19]	Chen X Q, Fu C L, Krcmar M and Painter G S 2008 Phys. Rev. Lett. 100 196403
[20]	Zhang R F, Legut D, Niewa R, Argon A S and Veprek S 2010 Phys. Rev. B 82 104104
[21]	Zhua X, Li D and Cheng X 2008 Solid State Comm. 147 301
[22]	Peng F, Peng W, Fu H and Yang X 2009 Physica B 404 3363
[23]	Chung H Y, Weinberger M B, Yang J M, Tolbert S H and Kaner R B 2008 Appl. Phys. Lett. 92 261904
[24]	Yang J W, Chen X R, Luo F and Ji G F 2009 Physica B 404 3608
[25]	Kanoun M B, Shein I R and Goumri-Said S 2010 Solid State Comm. 150 1095
[26]	Lazar P, Chen X Q and Podloucky R 2009 Phys. Rev. B 80 012103
[27]	Gou H, Hou L, Zhang J, Li H, Sun G and Gao F 2006 Appl. Phys. Lett. 88 221904
[28]	Ren F, Wang Y and Lo V C 2010 J. Solid State Chem. 183 915
[29]	Luo F, Cheng Y, Ji G F and Chen X R 2009 Chin. Phys. Lett. 26 097101
[30]	Tu Y and Wang Y 2011 Solid State Comm. 151 238
[31]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[32]	Ordejón P, Artacho E and Soler J M 1996 Phys. Rev. B 53 R10441
[33]	Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordejón P and Sánchez-Portal D 2002 J. Phys.: Condens. Matter 14 2745
[34]	Sankey O F and Niklewski D J 1989 Phys. Rev. B 40 3979
[35]	Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
[36]	Parlinski K, Li Z Q and Kawazoe Y 1997 Phys. Rev. Lett. 78 4063
[37]	Parlinski K 2010 Software PHONON
[38]	Deligoz E, Colakoglu K and Ciftci Y O 2009 Solid State Comm. 149 1843
[39]	Deligoz E, Colakoglu K and Ciftci Y O 2010 Solid State Comm. 150 405
[40]	Deligoz E, Colakoglu K and Ciftci Y O 2010 Comp. Mater. Sci. 47 875
[41]	Ozisik H, Deligoz E, Colakoglu K and Ciftci Y O 2011 Comp. Mater. Sci. 50 1057
[42]	Deligoz E, Ozisik H, Colakoglu K, Surucu G and Ciftci Y O 2011 J. Alloy Compd. 509 1711
[43]	Parlinski K 2001 Acta Phys. Pol. A 100 767
[44]	Li Y, Zeng Z and Lin H 2010 Chem. Phys. Lett. 492 246
[45]	Isaev E I, Simak S I, Abrikosov I A, Ahuja R, Vekilov K Yu, Katsnelson M I, Lichtenstein A I and Johansson B 2007 J. Appl. Phys. 101 123519
[46]	Koushik B and Charles W M 2007 Phys. Rev. B 75 245205
[47]	Peng H, Wang C L, Li J C, Zhang R Z, Wang M X, Wang H C, Sun Y and Sheng M 2010 J. Electron. Mater. 40 620
[48]	Li Y, Fan W, Sun H, Cheng X, Li P and Zhao X 2011 J. Appl. Phys. 109 113535
[49]	Chu W, Wu Z, Liu W, Saini N L, Bianconi A, Hu T and Xie Y 2006 Radiat. Phys. Chem. 75 2080
[50]	Vajeeston P, Ravindran P, Ravi C and Asokamani R 2001 Phys. Rev. B 63 045115
[51]	Heid R, Renker B, Schober H, Adelmann P, Ernst D and Bohnen K P 2003 Phys. Rev. B 67 80510
[52]	Tütüncü H M, Bagci S and Srivastava G P 2007 J. Phys.: Condens. Matter 19 156207
[53]	Soni H R, Gupta S K and Jha P K 2011 Physica B 406 3556
[54]	Babu K R, Lingam C B, Auluck S, Tewari S and Vaitheeswaran G 2011 J. Solid State Chem. 184 343
[55]	Peng H, Wang C L, Li J C, Zhang R Z, Wang M X, Wang H C, Sun Y and Sheng M 2010 Phys. Lett. A 374 3797
[56]	Sanati M, Alberts R C, Lookman T and Saxena A 2011 Phys. Rev. B 84 014116

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Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure

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Lattice dynamical and thermodynamical properties of ReB₂, RuB₂, and OsB₂ compounds in the ReB₂ structure