| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First principles investigation of protactinium-based oxide-perovskites for flexible opto—electronic devices |
| Nazia Erum1, Muhammad Azhar Iqbal1,2 |
1 Physics Department, University of the Punjab, Quaid-e-Azam Campus, P. O. Box 54590 Lahore, Pakistan;
2 School of Science, University of Management and Technology, C-ll, Johar Town Campus, P. O. Box 54770 Lahore, Pakistan |
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Abstract The structural, elastic, mechanical, electronic, and optical properties of KPaO3 and RbPaO3 compounds are investigated from first-principles calculations by using the WIEN2k code in the frame of local density approximation (LDA) and generalized gradient approximation (GGA). The calculated ground state quantities, such as lattice constant (a0), ground state energy (E), bulk modulus (B), and their pressure derivative (Bp) are in reasonable agreement with the present analytical and previous theoretical results and available experimental data. Based on several elastic and mechanical parameters, the structural stability, hardness, stiffness and the brittle and ductile behaviors are discussed, which reveal that protactinium-based oxide series of perovskites is mechanically stable and possesses weak resistance to shear deformation compared with resistance to unidirectional compression while flexible and covalent behaviors are dominated in them. The analysis of band profile through Trans-Blaha modified Becke-Johnson (TB-mBJ) potential highlights the underestimation of bandgap with traditional density functional theory (DFT) approximation. Specific contribution of electronic states is investigated by means of total and partial density of states and it can be evaluated that both compounds are (Γ-Γ) direct bandgap semiconductors. All fundamental optical properties are analyzed while attention is paid to absorption and reflection spectra to explore extensive absorptions and reflections of these compounds in high frequency regions. The present method represents an influential approach to calculating the whole set of elastic, mechanical, and opto-electronic parameters, which would conduce to the understanding of various physical phenomena and empower the device engineers to implement these materials in flexible opto-electronic applications.
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Received: 30 November 2016
Revised: 22 December 2016
Accepted manuscript online:
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.22.+i
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(Electronic structure of liquid metals and semiconductors and their Alloys)
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71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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Corresponding Authors:
Nazia Erum
E-mail: erum.n@hotmail.com
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Cite this article:
Nazia Erum, Muhammad Azhar Iqbal First principles investigation of protactinium-based oxide-perovskites for flexible opto—electronic devices 2017 Chin. Phys. B 26 047102
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| [1] |
Tezuka K and Hinatsu Y 2001 J. Solid State Chem. 156 203
|
| [2] |
Li L Q, Kennedy B J, Kubota Y, Kato K and Garrett R F 2004 J. Mater. Chem. 14 263
|
| [3] |
Maekawa T, Kurosaki K and Yamanaka S 2006 J. Alloys Compd. 407 44
|
| [4] |
Lupina G, Kozlowski G, Dąbrowski J, Wenger C, Dudek P, Zaumseil P, Lippert G, Walczyk C and Müssig H J 2008 Appl. Phys. Lett. 92 062906
|
| [5] |
Kukli K, Ritala M, Sajavaara T, Hanninen T and Leskela M 2006 Thin Solid Films 500 322
|
| [6] |
Fursenko O, Bauer J, Lupina G, Dudek P, Lukosius M, Walczyk C and Zaumseil P 2012 Thin Solid Films 520 4532
|
| [7] |
Dotzler C, Williams G V M and Edgar A 2008 Curr. Appl. Phys. 8 447
|
| [8] |
Bayindir M, Sorin F, Abouraddy A F, Viens J, Hart S D, Joannopoulos J D and Fink Y 2004 Nature 431 826
|
| [9] |
Campbell P K, Jones K E, Huber R J, Horch K W and Normann R A 1991 IEEE Trans. Biomed. Eng. 38 758
|
| [10] |
Kim D H, Wiler J A, Anderson D J, Kipke D R and Martin D C 2010 Acta Biomaterialia 6 57
|
| [11] |
Nilsen O, Rauwel E, Fjellvag H and Kjekshus A 2007 J. Mater. Chem. 17 1466
|
| [12] |
Aaltonen T, Alnes M, Nilsen O, Costelle L and Fjellvag H 2010 J. Mater. Chem. 20 2877
|
| [13] |
Cuevas-Saavedraa R and Staroverov V N 2016 Mol. Phys. 114 1050
|
| [14] |
Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
|
| [15] |
Bentouaf A and Hassan F H 2015 J. Magn. Magn. Mater. 381 65
|
| [16] |
Abbassi A, Arejdal M, Ez-Zahraouy H and Benyoussef A 2016 Opt. Quantum Electron. 48 38
|
| [17] |
Iyer P N and Smith A J 1967 Acta Cryst. 23 740
|
| [18] |
Blaha P, Schwarz K, Sorantin P and Trickey S B 1990 Comput. Phys. Commun. 59 399
|
| [19] |
Kohn W and Sham L J 1965 Phys. Rev. 140 1133
|
| [20] |
Tran F and Blaha P 2009 Phys. Rev. Lett. 102 226401
|
| [21] |
Koelling D D and Harmon B N 1977 J. Phys. C: Solid State Phys. 10 3107
|
| [22] |
Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244
|
| [23] |
Muller O and Roy R 1974 The Major Ternary Structural Families (NewYork-Heidelberg-Berlin: Springer)
|
| [24] |
Morss L R, Edelstein N M, Katz J J 2006 The chemistry of the actinide and transactinide elements (Springer)
|
| [25] |
Jain A, Ong S P, Hautier G, Chen W, Richards W D, Dacek S, Cholia S, Gunter D, Skinner D, Ceder G and Persson K A 2013 The Materials Project: A materials genome approach to accelerating materials innovation APL Materials 1(1), 011002
|
| [26] |
Majid A and Lee Y S 2010 Adv. Inform. Sci. Serv. Sci. 2 118 (ISSN:1976-3700)
|
| [27] |
Verma A S, Kumar A, Bhardwaj S R 2008 Phys. Status Solidi B 245 1520
|
| [28] |
Jiang L Q, Guo J K, Liu H B, Zhu M, Zhou X, Wu P and Li C H 2006 J. Phys. Chem. Solids 67 1531
|
| [29] |
Moreira R L and Dias A 2007 J. Phys. Chem. Solids 68 1617
|
| [30] |
Clementi E, Raimondi D L and Reinhardt W P 1963 J. Chem. Phys. 38 2686
|
| [31] |
Ali Z, Khan I, Ahmad I, Khan M S and Asadabadi S J 2015 Mat. Chem. Phys. 162 308
|
| [32] |
Goldschmidt V M 1958 Geochemistry (UK: Oxford University Press)
|
| [33] |
Catalan G and Scott J F 2009 Adv. Mater. 21 2463
|
| [34] |
Ghebouli B, Ghebouli M A, Bouhemadou A, Fatmi M, Khenata R, Rached D, Ouahrani T and Omran S B 2012 Solid State Sci. 14 903
|
| [35] |
Chen B A, Liu G, Wang R H, Zhang J Y, Jiang L, Song J J and Sun J 2013 Acta Mater. 61 1676
|
| [36] |
Goodenough J B 2004 Rep. Prog. Phys. 67 1915
|
| [37] |
Xu N, Zhao H, Zhou X, Wei W, Lu X, Ding W and Li F 2010 J. Hydrog. Energy 35 7295
|
| [38] |
Holm B, Ahuja R, Yourdshahyan Y, Johanson B and Lundqvist B I 1999 Phys. Rev. B 59 12777
|
| [39] |
Mase G T and Mase G E 1999 Elasticity: Theory, Applications, and Numerics, 2nd edn. (New York: CRC Press LLC)
|
| [40] |
Meziani A and Belkhir H 2012 Comput. Mater. Sci. 61 67
|
| [41] |
Erum N and Iqbal M A 2016 Commun. Theor. Phys. 66 571
|
| [42] |
Hill R 1952 Proc. Phys. Soc. Lond. A 65 349
|
| [43] |
Dong S and Liu J M 2012 Mod. Phys. Lett. B 26 1230004
|
| [44] |
Sadd M H 2005 Elasticity Theory, Applications, and Numerics Elsevier (UK: Academic Press)
|
| [45] |
Voigt W 1889 Ann. Phys. (Germany) 38 573
|
| [46] |
Pugh S F 1954 Philos. Mag. 45 823
|
| [47] |
Brik M G 2010 J. Phys. Chem. Solids 71 1435
|
| [48] |
Pettifor D G 1992 Mater. Sci. Technol. 8 345
|
| [49] |
Callaway J 1991 Quantum Theory of the Solid State, 2nd edn. (New York: Academic Press)
|
| [50] |
Frantsevich I N, Voronov F F and Bokuta S A 1983 Elastic constants and elastic moduli of metals and insulators handbook (Kiev: Naukova Dumka) pp. 60-180
|
| [51] |
Yildirim A, Koc H and Deligoz E 2012 Chin. Phys. B 21 037101
|
| [52] |
Haines J, Léger J M and Bocquillon G 2001 Ann. Rev. Mater. Res. 31 1
|
| [53] |
Jamal M, Abu-Jafar M S and Reshak A H 2016 J. Alloys Compd. 667 151
|
| [54] |
Fine M E, Brown L D and Marcus H L 1984 Scripta Metall. 18 951
|
| [55] |
Saini H S, Singh M, Reshak A H and Kashyap M K 2012 J. Alloys Compd. 518 74
|
| [56] |
Cuevas-Saavedraa R and Staroverov V N 2016 Mol. Phys. 114 1050
|
| [57] |
Hoffman R 1988 Rev. Mod. Phys. 60 601
|
| [58] |
Fox M 2001 Optical Properties of Solids (New York: Oxford University Press)
|
| [59] |
Wooten F 1972 Optical Properties of Solids (New York: Academic Press)
|
| [60] |
Abelés F, 1972 Optical Properties of Solids (Amsterdam/New York: North-Holland Pub. Co., American Elsevier)
|
| [61] |
Kumar S, Maury T K and Auluck S 2008 J. Phys: Condens. Matter 20 075205
|
| [62] |
Slack G A 1973 J. Phys. Chem. Solids 34 321
|
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