Ab-initio investigation of AGeO3 (A=Ca, Sr) compounds via Tran–Blaha-modified Becke–Johnson exchange potential

doi:10.1088/1674-1056/26/11/116103

Abstract We employ ab-initio calculations to analyze the mechanical, electronic, optical and also thermoelectric properties associated with AGeO₃ (A=Ca, Sr) compounds. The full-potential linearized augmented plane wave (FP-LAPW) technique in the generalized gradient approximation (GGA-PBEsol) and the lately designed Tran-Blaha-modified Becke-Johnson exchange potential are utilized to examine the mechanical and optoelectronic properties respectively. To explore the thermoelectric quality, we use the semi-classical Boltzmann transport theory. The particular structural stabilities regarding AGeO₃ (A=Ca, Sr) materials are validated simply by computations from the elastic constants. The energy band structural framework and the density of states are displayed to indicate indirect bandgap under ambient conditions. The particular computed optical attributes that reveal prospective optoelectronic applications are usually elucidated simply by studying ε₁(0) and also E_g, which can be connected by means of Penn's design. The optical details uncover the actual suitability to power ranging products. Finally, the BoltzTraP code is executed to analyze the actual thermoelectric properties, which usually presents that the increase of internal temperatures can enhance the electric conductivity, thermal conductivity and also the power factor, whilst Seebeck coefficient decreases. Therefore, the studied materials will also be ideal for thermoelectric products to understand helpful option for alternative energy resources.

Keywords: semiconductors elastic properties optical properties thermal properties

Received: 30 May 2017
Revised: 31 July 2017
Accepted manuscript online:

PACS:	61.82.Fk	(Semiconductors)
	87.19.rd	(Elastic properties)
	91.60.Mk	(Optical properties)

Fund: Project supported by the Deanship of Scientific Research at King Saud University, Saudi Arabia (Grant No. RGP-VPP-311).

Corresponding Authors: Muhammad Rashid, Shahid M Ramay
E-mail: muhammad.rashid@comsats.edu.pk;rapakistana@yahoo.com

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Rasul Bakhsh Behram, M A Iqbal, Muhammad Rashid, M Atif Sattar, Asif Mahmood, Shahid M Ramay Ab-initio investigation of AGeO₃ (A=Ca, Sr) compounds via Tran–Blaha-modified Becke–Johnson exchange potential 2017 Chin. Phys. B 26 116103

[1]	Sarma D, Shanthi N, Barman S, Hamada N, Sawada H and Terakura K 1995 Phys. Rev. Lett. 75 1126
[2]	Kim J Y and Grishin A M 2006 Thin Solid Films 515 2615
[3]	Hao L J, Zhang D and Feng S H 2012 Feng Funct. Mater. 10 43
[4]	Zhong W, Chak-Tong A and Du Y W 2013 Chin. Phys. B 22 057501
[5]	Zhu X H, Zhang T, Cheng Y, Chen X R and Cai L C 2013 Physica B:Condens. Matter 411 81
[6]	Liu L G and Ringwood A 1975 Earth Planet. Sci. Lett. 28 209
[7]	Liebermann R C 1976 Earth Planet. Sci. Lett. 29 326
[8]	Sasaki S, Prewitt C T, Bass J D and Schulze W 1987 Acta Crystallogr C 43 1668
[9]	Tanaka M, Shishido T, Horiuchi H, Toyota N, Shindo D and Fukuda T 1993 J. Alloys Compd. 192 87
[10]	Zerr A, Diegeler A and Boehler R 1998 Science 281 243
[11]	Sasaki S, Prewitt C T and Liebermann R C 1983 Am. Mineral. 68 1189
[12]	Redfern S A 1996 J. Phys.:Condens. Matter 8 8267
[13]	Liu X, Wang Y, Liebermann R, Maniar P and Navrotsky A 1991 Phys. Chem. Miner. 18 224
[14]	Durben D J, Wolf G H and McMillan P F 1991 Phys. Chem. Miner. 18 215
[15]	Andrault D and Poirier J 1991 Phys. Chem. Miner. 18 91
[16]	Lu R and Hofmeister A M 1994 Phys. Chem. Miner. 21 78
[17]	Liu W and Li B 2007 Phys. Rev. B 75 024107
[18]	Grzechnik A, Hubert H, McMillan P and Petuskey W 1997 Integr. Ferroelectr. 15 191
[19]	Yamaguchi O, Sasaki H, Sugiura K and Shimizu K 1983 Ceram. Int. 9 75
[20]	Fang C M and Ahuja R 2006 Phys. Earth Planet. Inter. 57 1
[21]	Henriques J, Caetano E, Freire V, da Costa J and Albuquerque E L 2007 J. Solid State Chem. 180 974
[22]	Gudelli V K, Kanchana V, Appalakondaiah S, Vaitheeswaran G and Valsakumar M 2013 J. Phys. Chem. C 117 21120
[23]	Lu X and Morelli D T 2013 Phys. Chem. Chem. Phys. 15 5762
[24]	Madsen G K, Singh D J and BoltzTra P 2006 Comput. Phys. Commun. 175 67
[25]	Blaha P, Schwarz K, Madsen G, Kvasnicka D and Luitz J 2001 WIEN2k:An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties
[26]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X and Burke K 2008 Phys. Rev. Lett. 100 136406
[27]	Becke A D and Johnson E R 2006 J. Chem. Phys. 124 221101
[28]	Murnaghan F 1944 Proc. Natl. Acad. Sci. 30 244
[29]	Reshak A H and Jamal M 2012 J. Alloys Compd. 543 147
[30]	Hassan F E H and Akbarzadeh H 2006 Comput. Mater. Sci. 38 362
[31]	Khenata R, Bouhemadou A, Sahnoun M, Reshak A H, Baltache H and Rabah M 2006 Comput. Mater. Sci. 38 29
[32]	Bouhemadou A, Khenata R, Kharoubi M, Seddik T, Reshak A H and Al-Douri Y 2009 Comput. Mater. Sci. 45 474
[33]	Monir M E A, Baltache H, Khenata R, Murtaza G, Azam S, Bouhemadou A, Al-Douri Y, Omran S B and Ali R 2015 J. Magn. Magn. Mater. 378 41
[34]	Nye J F 1985 Physical Properties of Crystals:Their Representation by Tensors and Matrices(Oxford:Oxford University Press)
[35]	Jamal M, Asadabadi S J, Ahmad I and Aliabad H R 2014 Comput. Mater. Sci. 95 592
[36]	Tvergaard V and Hutchinson J W 1988 J. Am. Ceram. Soc. 71 157
[37]	Hill R 1952 Proc. Phys. Soc. London 65 349
[38]	Voigt W 1910 Lehrbuch der Kristall Physik Teubner(Leipzig) (reprinted(1928) with an additional Appendix) (New York:Johnson Reprint)
[39]	Reuss A 1929 J. Appl. Math. Mech. 9 49
[40]	Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 76 054115
[41]	Peng F, Chen D, Fu H and Cheng X 2009 Phys. Status Solidi 246 71
[42]	Fu H, Li D, Peng F, Gao T and Cheng X 2008 Comput. Mater. Sci. 44 774
[43]	Zhang W B, Zeng F and Tang B Y 2015 Chin. Phys. B 24 097103
[44]	Anderson O L 1963 J. Phys. Chem. Solids 24 909
[45]	Marius G 2010 Kramers-Kronig Relations in The Physics of Semiconductors(Berlin, Heidelberg:Springer) pp. 775-776
[46]	Wang S, Du Y L and Liao W H 2017 Chin. Phys. B 26 017806
[47]	Kulwinder K and Ranjan K 2016 Chin. Phys. B 25 026402

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Ab-initio investigation of AGeO₃ (A=Ca, Sr) compounds via Tran–Blaha-modified Becke–Johnson exchange potential

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