First-principles calculations of structural and thermodynamic properties of β-PbO

doi:10.1088/1674-1056/26/11/116501

Abstract We employed ab-initio calculations to investigate the structural and thermodynamic properties of Massicot or orthorhombic phase of PbO named β-PbO using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The temperature and pressure dependence of bulk modulus, heat capacity at constant pressure and constant volume, entropy, thermal expansion coefficient and Grüneisen parameter were discussed. Accuracy of two different models, the Debye and Debye-Grüneisen which are based on the quasi-harmonic approximation (QHA) for producing thermodynamic properties of material were compared. According to calculation results, these two models can be used to designate thermodynamic properties for β-PbO with sensible accuracy over a wide range of temperatures and pressures, and our work on the properties of this structure will be useful for more deeply understanding various properties of this structure.

Keywords: β-PbO first-principles calculations quasi-harmonic approximation thermodynamic properties

Received: 19 June 2017
Revised: 29 July 2017
Accepted manuscript online:

PACS:	65.40.-b	(Thermal properties of crystalline solids)
	63.20.dk	(First-principles theory)
	05.70.-a	(Thermodynamics)
	65.40.Ba	(Heat capacity)

Fund: Project supported by the Research Project of Islamic Azad University, Urmia Branch.

Corresponding Authors: Vahedeh Razzazi
E-mail: v.razzazi@iaurmia.ac.ir

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Vahedeh Razzazi, Sholeh Alaei First-principles calculations of structural and thermodynamic properties of β-PbO 2017 Chin. Phys. B 26 116501

[1]	Pan Z W, Dai Z R and Wang Z L 2002 Appl. Phys. Lett. 80 309
[2]	Sun P, Matsuura N and Ruda H F 2004 J. Appl. Phys. 96 3417
[3]	White W B, Dachille F and Roy R 1961 J. Am. Ceram. Soc. 44 170
[4]	Leciejewicz J 1961 Acta Crystallogr. 14 1304
[5]	Hehner N E and Ritchie E J 1974 Lead Oxides:Chemistry, Technology, Battery Manufacturing Uses, History(Largo, Fla.:Independent Batttery Manufacturers Association)
[6]	Shi S, Gao J, Liu Y, Zhao Y, Wu Q, Ju W, Ouyang C and Xiao R 2016 Chin. Phys. B 25 018212
[7]	Kwestroo W, de Jonge J and Vromans P H G M 1967 J. Inorganic Nuclear Chem. 29 39
[8]	Wriedt H A 1988 J. Phase Equilibria 9 106
[9]	Shi S, Zhang H, Ke X, Ouyang C, Lei M and Chen L 2009 Phys. Lett. A 373 4096
[10]	Shi S, Ke X, Ouyang C, Zhanga H, Dinga H, Tanga Y, Zhoua W, Li P, Lei M and Tanga W 2009 J. Power Sources 194 830
[11]	Cang Y P, Lian S B, Yang H M and Chen D 2016 Chin. Phys. Lett. 33 066301
[12]	Ren Y M and Li X 2016 Acta Phys. Sin. 65 156301 (in Chinese)
[13]	Liu X K and Tang B 2013 Chin. Phys. Lett. 30 066201
[14]	Wang X F, Ma J J, Jiao Z Y and Zhang X Z 2016 Acta Phys. Sin. 65 206201 (in Chinese)
[15]	Boher P, Garnier P, Gavarri J R and Hewat A W 1985 J. Sol. State Chem. 57 343
[16]	Adams D M, Christy A G, Haines J and Clark S M 1992 Phys. Rev. B 46 11358
[17]	Mizoguchi H, Kawazoe H and Hosono H 1996 Chem. Mater. 8 2769
[18]	White W B and Roy R 1964 J. Amer. Ceram. Soc. 47 242
[19]	Canepa P, Ugliengo P and Alfredsson M 2012 arXiv:1204.2842v3[cond-mat.mtrl-sci]
[20]	Moruzzi V L, Janak J F and Schwarz K 1988 Phys. Rev. B 37 790
[21]	Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti G L, Cococcioni M, Dabo I, Dal Corso A, Fabris S, Fratesi G, de Gironcoli S, Gebauer R, Gerstmann U, Gougoussis C, Kokalj A, Lazzeri M, Martin-Samos L, Marzari N, Mauri F, Mazzarello R, Paolini S, Pasquarello A, Paulatto L, Sbraccia C, Scandolo S, Sclauzero G, Seitsonen A P, Smogunov A, Umari P and Wentzcovitch R M 2009 J. Phys.:Condens. Matter 21 395502
[22]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[23]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[24]	Monkhorst J and Pack J D 1976 Phys. Rev. B 13 5188
[25]	Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244
[26]	Birch F 1947 Phys. Rev. 71 809
[27]	Birch F 1978 J. Geophys. Res. 83 1257
[28]	Anderson O L 1963 J. Phys. Chem. Solids 24 909
[29]	Blanco M A, Francisco E and Luaña V 2004 Comput. Phys. Commun. 158 57
[30]	Rooymans C J M 1968 Structural Investigations on Some Oxides and Other Chalcogenides at Normal and Very High Pressures (Netherlands:Philips Res. Repts Suppl.)
[31]	Francisco E, Recio J M, Blanco M A and Martín P A 1998 J. Phys. Chem. 102 1595
[32]	Francisco E, Sanjurjo G and Blanco M A 2001 Phys. Rev. B 63 094107
[33]	Flórez M, Recio J M, Francisco E, Blanco M A and Martín P A 2002 Phys. Rev. B 66 144112
[34]	Otero-de-la-Roza A, Abbasi-Pérez D and Luaña V 2011 Comput. Phys. Commun. 182 2232
[35]	Takayanagi S, Araki S, Setta R, Onuki Y and Mori N 2001 J. Phys. Soc. Jpn. 70 753
[36]	Spencer H M and SpicerW M 1942 J. Am. Chem. Soc. 64 617
[37]	Risold D, Nagata J I and Suzuki R O 1998 J. Phase Equilibria 19 213
[38]	Chase M W, Davies C A, Downey J R, Frurip D J, Mcdonald R A and Syverud A N 1985 JANAF Thermochemical Tables(3rd edn.) J. Phys. Chem, Ref. Data 14 Suppl. 1
[39]	Kostryukov V N and Morozova G K 1960 Russ. J. Phys. Chem. 384 873
[40]	Sorrell C A 1970 J. Amer. Ceramic Soc.-Sorrel 53 10
[41]	White W B, Dachille F and Roy R 1961 J. Am. Ceram. Soc. 44 170
[42]	Ruer R 1906 Z. Anorg. Allg. Chem. 50 265
[43]	Jaeger F M and Germs H C 1921 Z. Anorg. Allg. Chem. 119 145
[44]	Pedley J B, Naylor R D and Kirby S P 1986 Thermochemical Data of Organic Compounds (2nd edn.)(London:Chapman& Hall)
[45]	Dzhafarov T D, Altunbas M and Gorur O 1996 J. Mater. Sci. 31 2207
[46]	Kirchner H P 1964 Solid State Chem. 1 1
[47]	Giefersa H and Porschb F 2007 Physica B 400 53

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First-principles calculations of structural and thermodynamic properties of β-PbO

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