A First-Principles Study of Structure, Elastic and Electronic Properties of GeTiO3 as Environmentally Innocuous Ferroelectric Perovskites
Keywords:density functional theory, elastic properties, electronic structure, spontaneous polarization, GeTiO3 compound
The structural parameters, elastic properties, spontaneous polarization, electronic band structure, and density of states (DOS) of GeTiO3 in tetragonal phase have been studied computationally using pseudopotential plane-wave (PP-PW) method based on the density functional theory (DFT). The generalized gradient approximation (GGA) was used to estimate the exchange-correlation energies. The equilibrium lattice parameter, unit cell volume, bulk modulus and its derivative are obtained and compared with the available theoretical data. The elastic characteristics such as elastic constants, Poisson’s ratio, elastic modulus, and anisotropy factor are obtained in the pressure range 0–50 GPa. Our computed results of elastic constant satisfy Born’s stability criterion. In view of Pugh’s prediction standard, the material is taken as ductile. Once the elastic constant is calculated, the Debye temperature of GeTiO3 compound is also evaluated from the average sound velocity. The density of states, band structures, and charge-density distribution are discussed and compared with previous computational results. The calculation within Berry’s phase approach indicate a high spontaneous polarization of tetragonal GeTiO3 (1.125 C/m2). Thus, the substance is identifi ed as a promising environmentally friendly ferroelectric material.
J.M.P. Martirez, E.H. Morales, W.A. Saidi, D.A. Bonnell, A.M. Rappe. Atomic and electronic structure of the BaTiO3 (001) surface reconstruction. Phys. Rev. Lett. 109, 256802 (2012).
D.G. Schlom, L. Chen, C. Eom, K.M. Rabe, S.K. Streiffer, J. Triscone. Strain tuning of ferroelectric thin films. Annu. Rev. Mater. Res. 37, 589 (2007).
H. Salehi, S.M. Hosseini, N. Shahtahmasebi. First-principles study of the electronic structure of BaTiO3 using different approximations. Chin. J. Phys. 42, 619 (2004).
D. Bagayoko, G.L. Zhao, J.D. Fan, J.T. Wang. Ab initio calculations of the electronic structure and optical properties of ferroelectric tetragonal. J. Phys.: Condens. Matter 10, 5645 (1998).
S.P. More, R.J. Topare. The review of various synthesis methods of barium titanate with the enhanced dielectric properties. In AIP Conference Proceedings 1728, 020560, (2016).
N.H. Hussin, M.F.M. Taib, M.H. Samat, O.H. Hassan, M.A. Yahya. Study of structural, electronic and optical properties of lanthanum doped perovskite PZT using density functional theory. Appl. Mech. Mater. 864, 127 (2017).
N.A. Spaldin, M. Fiebig. The renaissance of magnetoelectric multiferroics. Science 309, 391 (2005).
P. Hohenberg, W. Kohn. Inhomogeneous electron gas. Phys. Rev. 136, B864 (1964).
W. Kohn, L.J. Sham. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133 (1964).
M.F.M. Taib, M.K. Yaakob, F.W. Badrudin, T.I.T. Kudin, O.H. Hassan, M.Z.A. Yahya. First-principles calculation of
the structural, elastic, electronic and lattice dynamics of GeTiO3. Ferroelectrics 452, 122 (2013).
M.K. Yaakob, M.F.M. Taib, M.A. Yahya. First principle study of dynamical properties of a new perovskite material based on GeTiO3. Appl. Mech. Mater. 501, 352 (2012).
M.F.M. Taib, M.K. Yaakob, M.S.A. Rasiman, F.W. Badrudin, O.H. Hassan, M.Z.A. Yahya. Comparative study of cubic Pm3m between SnZrO3 and PbZrO3 by first principles calculation. In 2012 IEEE Colloquium on Humanities, Science and Engineering, 713 (2012).
A.I. Lebedev. Ab initio calculations of phonon spectra in ATiO3 perovskite crystals (A = Ca, Sr, Ba, Ra, Cd, Zn, Mg, Ge, Sn, Pb). Phys. Solid State 51, 362 (2009).
C. Ronald, P. Ganesh. Class of pure piezoelectric materials. U.S. Patent No. 8,039,131 (2011).
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra et al. Quantum espresso: A modular and open-source software
project for quantum simulations of materials. J. Phys.: Condens. Matter 21, 395502 (2009).
J.P. Perdew, K. Burke, M. Ernzerho. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).
D.R. Hamann, M. Schluter, C. Chiang. Norm-conserving pseudopotentials. Phys. Rev. Lett. 43, 1494 (1979).
H.J. Monkhorst, J.D. Pack. Special points for Brillouinzone integrations. Phys. Rev. B 13, 5188 (1976).
R. Rafaele, and D. Vanderbilt. Theory of polarization: A modern approach. In: Physics of Ferroelectrics. Topics in Applied Physics 105, 31 (2007).
F.D. Murnaghan. The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944).
M.F.M. Taib, M.K. Yaakob, F.W. Badrudin, M.S.A. Rasiman, T.I.T. Kudin, O.H. Hassan, M.Z.A. Yahya. First-principles comparative study of the electronic and optical properties of tetragonal (P4mm) ATiO3 (A = Pb, Sn, Ge). Integrated Ferroelectrics 155, 23 (2014).
J.H. Weiner. Statistical Mechanics of Elasticity. (Courier Corporation, 2012) [ISBN: 0-486-42260-7].
S. Piskunov, E. Heifets, R. Ieglitis, G. Borstel. Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3
perovskites: an ab initio HF/DFT study. Comput. Mater. Sci. 29, 165 (2004).
R.W. Hill. The elastic behavior of a crystalline aggregate. Proc. Phys. Soc. 65, 349 (1952).
W. Voigt. Lehrbuch der Kristallphysik. (Vieweg + Teubner, 1966) [ISBN: 978-3-663-15884-4].
A. Reuss. Berbcksichtigung der elastischen formanderung in der plastizitatstheorie. J. Appl. Math. Mech. 10, 266 (1930).
H. Fua, D. Lib, F. Penga, T. Gaoc, X. Cheng. Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures. Comput. Mater. Sci. 44, 774 (2008).
S.F. Pugh. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Phil. Magaz. J. of Sci. 45, 823 (1954).
S.I. Ranganathan, M. Ostoja-Starzewski. Universal elastic anisotropy index. Phys. Rev. Lett. 101, 055504 (2008). https://doi.org/10.1103/PhysRevLett.101.055504
R. Gaillac, P. Pullumbi, F. Coudert. ELATE: an open-source online application for analysis and visualization of elastic tensors. Phys.: Condens. Matter 28, 275201 (2016). https://doi.org/10.1088/0953-8984/28/27/275201
P. Ravindran, L. Fast, P.A. Korzhavyi, B. Johansson. Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2. J. Appl. Phys. 84, 4891 (1998). https://doi.org/10.1063/1.368733
O.L. Anderson. A simplifi ed method for calculating the debye temperature from elastic constants. J. Phys. Chem. Solids 24, 909 (1963). https://doi.org/10.1016/0022-3697(63)90067-2
S. Edward, O.L. Anderson, N. Soga. Elastic Constants and Their Measurement (McGraw-Hill, 1973) [ISBN: 978-0-07-055603-4].
J. Callaway. Model for lattice thermal conductivity at low temperatures. Phys. Rev. 113, 1046 (1959). https://doi.org/10.1103/PhysRev.113.1046
N.H. Hussin, M.F.M. Taib, N.A. Johari, F.W. Badrudin, O.H. Hassan, M.Z.A. Yahya. Establishment of structural and elastic properties of titanate compounds based on Pb, Sn and Ge by fi rst-principles calculation. Appl. Mech. Mater. 510, 57 (2014). https://doi.org/10.4028/www.scientific.net/AMM.510.57
How to Cite
License to Publish the Paper
The corresponding author and the co-authors (hereon referred to as the Author(s)) of the paper being submitted to the Ukrainian Journal of Physics (hereon referred to as the Paper) from one side and the Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine, represented by its Director (hereon referred to as the Publisher) from the other side have come to the following Agreement:
1. Subject of the Agreement.
The Author(s) grant(s) the Publisher the free non-exclusive right to use the Paper (of scientific, technical, or any other content) according to the terms and conditions defined by this Agreement.
2. The ways of using the Paper.
2.1. The Author(s) grant(s) the Publisher the right to use the Paper as follows.
2.1.1. To publish the Paper in the Ukrainian Journal of Physics (hereon referred to as the Journal) in original language and translated into English (the copy of the Paper approved by the Author(s) and the Publisher and accepted for publication is a constitutive part of this License Agreement).
2.1.2. To edit, adapt, and correct the Paper by approval of the Author(s).
2.1.3. To translate the Paper in the case when the Paper is written in a language different from that adopted in the Journal.
2.2. If the Author(s) has(ve) an intent to use the Paper in any other way, e.g., to publish the translated version of the Paper (except for the case defined by Section 2.1.3 of this Agreement), to post the full Paper or any its part on the web, to publish the Paper in any other editions, to include the Paper or any its part in other collections, anthologies, encyclopaedias, etc., the Author(s) should get a written permission from the Publisher.
3. License territory.
The Author(s) grant(s) the Publisher the right to use the Paper as regulated by sections 2.1.1–2.1.3 of this Agreement on the territory of Ukraine and to distribute the Paper as indispensable part of the Journal on the territory of Ukraine and other countries by means of subscription, sales, and free transfer to a third party.
4.1. This Agreement is valid starting from the date of signature and acts for the entire period of the existence of the Journal.
5.1. The Author(s) warrant(s) the Publisher that:
– he/she is the true author (co-author) of the Paper;
– copyright on the Paper was not transferred to any other party;
– the Paper has never been published before and will not be published in any other media before it is published by the Publisher (see also section 2.2);
– the Author(s) do(es) not violate any intellectual property right of other parties. If the Paper includes some materials of other parties, except for citations whose length is regulated by the scientific, informational, or critical character of the Paper, the use of such materials is in compliance with the regulations of the international law and the law of Ukraine.
6. Requisites and signatures of the Parties.
Publisher: Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine.
Address: Ukraine, Kyiv, Metrolohichna Str. 14-b.
Author: Electronic signature on behalf and with endorsement of all co-authors.