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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 501First Principle Study of Dynamical Properties of a...

First Principle Study of Dynamical Properties of a New Perovskite Material Based on GeTiO₃

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Abstract:

The dynamical properties of a new perovskite GeTiO3 materials have been investigated by using first principle calculation based on Density Functional Theory (DFT) within the gradient generalized approximation (GGA). All calculations were performed using the Cambridge Serial Total Energy Package (CASTEP) computer code. The calculations include the structural parameter, Born effective charges, and phonon dispersion. The calculated Born effective charges and phonon dispersion have been analyzed and the possibility of ferroelectric feature in GeTiO3 compounds has been discussed. From the analysis, the calculated Born effective charge ZGe and ZTi showed large anomaly compared to the nominal charge which contributed to the large atomic displacement. The calculated phonon dispersion showed the most unstable mode was at G point and the unstable modes were dominated by Ge branch. The dynamical properties and ferroelectric properties in GeTiO3 are discussed and compared with the ferroelectric feature in PbTiO3.

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Solid State Science and Technology XXVI

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Periodical:

Advanced Materials Research (Volume 501)

Pages:

352-356

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.501.352

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Online since:

April 2012

Authors:

Muhamad Kamil Yaakob, Mohamad Faris M. Taib, Muhd Zu Azhan Yahya

Keywords:

Born Effective Charge, Density Function Theory (DFT), Ferroelectric Feature, Phonon Dispersion

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[1] M.E. Lines, and M. Glass, Principles and Applications of Ferroelectric and Related Materials, Clarendon Press, Oxford (1977) (chapter 4).

[2] J.F. Scott, C.A. Paz de Araujo, Ferroelectric memory, Science 246 (1989) 1400-1405.

[3] T. Takenaka, H. Nagata, Current status and prospects of lead free piezoelectric ceramics, J. Eur. Ceram. Soc. 25 (2005) 2693-2700.

DOI: 10.1016/j.jeurceramsoc.2005.03.125

[4] M. Ahamed, M.K.J. Siddiqui, Environmental lead toxicity and nutritional factors, Clinical Nutrition 26 (2007) 400-408.

DOI: 10.1016/j.clnu.2007.03.010

[5] T. Furuta, K. Miura, First-principles study of ferroelectric and piezoelectric properties of tetragonal SrTiO3 and BaTiO3 with in-plane compressive structures, Solid State Commun. 150 (2010) 2350-2353.

DOI: 10.1016/j.ssc.2010.09.045

[6] R.E. Cohen, Origin of ferroelectricity in perovskite oxides, Nature 358 (1992) 136-138.

DOI: 10.1038/358136a0

[7] O. Di´eguez, K.M. Rabe, D. Vanderbilt, First-principles study of epitaxial strain in perovskites, Phys. Rev. B 72 (2005) 144101:1-144101:9.

DOI: 10.1103/physrevb.72.144101

[8] A.I. Lebedev, Ab initio calculations of phonon spectra in ATiO3 perovskite Crystal (A= Ca, Sr, Ba, Ra, Cd, Zn, Mg, Ge, Sn, Pb), Physics of the solid state 51 (2009) 362-372.

DOI: 10.1134/s1063783409020279

[9] V. Milman, B. Winkler, J.A. White, C.J. Pickard, M.C. Payne, E.V. Akhmatskaya, R.H. Nobes, Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study, Int. J. Quant. Chem. 77 (2000) 895–910

DOI: 10.1002/(sici)1097-461x(2000)77:5<895::aid-qua10>3.0.co;2-c

[10] Accelrys, Materials Studio CASTEP, Accelrys, San Diego, 2001.

[11] I. Grinberg, N. J. Ramer, A. M. Rappe, Accurate construction of transition metal pseudopotentials oxides, Phys. Rev. B 62, (2000) 2311-2314.

DOI: 10.1103/physrevb.62.2311

[12] A. M. Rappe, K. M. Rabe, E. Kaxiras and J. D. Joannopoulos, Optimized pseudopotentials, Phys. Rev. B 41 (1990) 1227-1230.

DOI: 10.1103/physrevb.41.1227

[13] J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B 46 (1992) 6671–6687.

DOI: 10.1103/physrevb.46.6671

[14] H. J. Monkhorst, J. D. Pack, Special Points for Brillouin-Zone Integration, Phys. Rev. B 13 (1976) 5188-5192.

DOI: 10.1103/physrevb.13.5188

[15] Ph. Ghosez, E. Cockayne, U. V. Waghmare, and K. M. Rabe, Lattice dynamics of BaTiO3, PbTiO3, and PbZrO3: A comparative first-principles study, Phy. Rev. B 60 (1999) 836-843.