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Part B: Condensed Matter Physics

Ab initio study of the linear and nonlinear optical responses in BiAlO3

Pages 190-207 | Received 12 Jan 2016, Accepted 05 Nov 2015, Published online: 10 Jan 2016

References

  • A.A. Belik, T. Wuernisha, T. Kamiyama, K. Mori, M. Maie, T. Nagai, Y. Matsui, E. Takayama-Muromachi, High-pressures synthesis, crystal structures, and properties of perovskite-like BiAlO3 and pyroxene-like BiGaO3, Chem. Mater. 18 (2006), pp. 133–139.10.1021/cm052020b
  • P. Baettig, C.F. Schelle, R. LeSar, U.V. Waghmare, N.A. Spaldin, Theoretical prediction of new high-performance lead-free piezoelectrics, Chem. Mater. 17 (2005) pp. 1376-1380.10.1021/cm0480418
  • J. Zylberberg, A.A. Belik, E. Takayama-Muromachi, Z.-G. Ye, Bismuth aluminate: A new high-TC lead-free piezo-/ferroelectric, Chem. Mater. 19 (2007) pp. 6385–6390.
  • K.M. Rabe, C.H. Ahn, J.-M. Triscone, (eds.), Physics of Ferroelectrics, Springer, Berlin, 2007, pp. 175–216.
  • V.K. Wadhawan, Introduction to Ferroic Materials, Gordon and Breach Science, Singapore, 2000, pp. 487–569.
  • A.A. Belik, S. Iikubo, K. Kodama, N. Igawa, S. Shamoto, M. Maie, T. Nagai, Y. Matsui, S.Y. Stefonovich, B.I. Lazoryak, E. Takayama-Muramachi, Neutron powder diffraction study on the crystal and magnetic structures of BiCoO3, Chem. Mater. 18 (2006), pp. 798–803.10.1021/cm052334z
  • H. Wang, B. Wang, Q. Li, Z. Zhu, R. Wang, C.H. Woo, First-principles study of the cubic perovskites BiMO3(M = Al, Ga, In, and Sc), Phys. Rev. B 75 (2007), pp. 245209–9.10.1103/PhysRevB.75.245209
  • S. Ju, T.-Y. Cai, Significant second-harmonic generation in two lead-free polar oxides BiInO3 and BiAlO3: A first-principles investigation, Appl. Phys. Lett. 94 (2009), pp. 191908–3.10.1063/1.3136838
  • U. Koroglu, S. Cabuk, E. Deligoz, Structural, electronic, elastic and vibrational properties of BiAlO3: A first principles study, Alloys and Compd. 574 (2013), pp. 520–525.10.1016/j.jallcom.2013.05.158
  • D.J.M. Ed Ghahramani, J.E. Sipe, Full-band-structure calculation of second-harmonic generation in odd-period strained (Si)n/(Ge)n superlattices, Phys. Rev. B 43 (1991), pp. 8990–9002.10.1103/PhysRevB.43.8990
  • S. Cabuk, The nonlinear optical susceptibility and electro-optic tensor of ferroelectrics: First-principle study, Cent. Eur. J. Phys. 10 (2012), pp. 239–252.
  • S. Cabuk, Non-linear optical susceptibilities and electro-optic tensor of some ferroelectrics: First principle study, J. Optoelectron. Adv. Mater. 11 (2009), pp. 280–288.
  • C. Li, B. Wang, R. Wang, H. Wang, X. Lu, First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3, Physica B 403 (2008), pp. 539–543.10.1016/j.physb.2007.09.057
  • X. Gonze, C. Lee, Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, Phys. Rev. B 55 (1997), pp. 10355–10368.10.1103/PhysRevB.55.10355
  • S. Sharman, C. Ambrosch-Draxl, Second-harmonic optical response from first principles, Phys. Scr. T109 (2004), pp. 128–134.10.1238/Physica.Topical.109a00128
  • J.L.P. Hughes, J.E. Sipe, Calculation of second-order optical response in semiconductors, Phys. Rev. B 53 (1996), pp. 10751–10763.10.1103/PhysRevB.53.10751
  • M. Veithen, P. Ghosez, Temperature dependence of the electro-optic tensor and refractive indices of BaTiO3 from first principles, Phys. Rev. B 71 (2005), pp. 132101–132104.10.1103/PhysRevB.71.132101
  • M. Veithen, X. Gonze, P. Ghosez, First-principles study of the electro-optic effect in ferroelectric oxides, Phys. Rev. Lett. 93 (2004), pp. 187401–187404.10.1103/PhysRevLett.93.187401
  • J.P. Perdew, K. Burke, Comparison shopping for a gradient-corrected density functional, Int. J. Quant. Chem. 57 (1996), pp. 309–319.10.1002/(ISSN)1097-461X
  • D.C. Langreth, M.J. Mehl, Beyond the local-density approximation in calculations of ground-state electronic properties, Phys. Rev. B 28 (1983), pp. 1809–1834.10.1103/PhysRevB.28.1809
  • N. Troullier, J.L. Martins, Efficient pseudopotentials for plane-wave calculations, Phys. Rev. B 43 (1991), pp. 1993–2006.10.1103/PhysRevB.43.1993
  • J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996), pp. 3865–3868.10.1103/PhysRevLett.77.3865
  • D.M. Ceperley, B.J. Alder, Ground state of the electron gas by a stochastic method, Phys. Rev. Lett. 45 (1980), pp. 566–569.10.1103/PhysRevLett.45.566
  • X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan, First-principles computation of material properties: The ABINIT software project, Comp. Mater. Sci. 25 (2002), pp. 478–492. Available at http://www.abinit.org
  • X. Gonze, B. Amadon, P.M. Anglade, J.M. Beuken, F. Bottin, P. Boulanger, H F. Bruneval, D. Caliste, R. Caracas, M. Côté, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D. R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M. J. T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger, ABINIT: First-principles approach to material and nanosystem properties, Comp. Phys. Commun. 180 (2009), pp. 2582–2615.10.1016/j.cpc.2009.07.007
  • S. Baroni, P. Giannozzi, A. Testa, Green’s-function approach to linear response in solids, Phys. Rev. Lett. 58 (1987), pp. 1861–1864.10.1103/PhysRevLett.58.1861
  • X. Gonze, First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm, Phys. Rev. B 55 (1997), pp. 10337–10354.10.1103/PhysRevB.55.10337
  • H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13 (1976), pp. 5188–5192.10.1103/PhysRevB.13.5188
  • H.-C. Ding, Y.-W. Li, W. Zhu, Y.-C. Gao, S.-J. Gong, C.-G. Duan, Improved multiferroic behavior in [111]-oriented BiFeO3/BiAlO3 superlattice, J. Appl. Phys. 113 (2013), pp. 123703–123704.10.1063/1.4795847
  • P.H. Ghosez, J.-P. Michenaund, X. Gonze, Dynamical atomic charges: The case of ABO3 compounds, Phys. Rev. B 58 (1998), pp. 6224–6240.10.1103/PhysRevB.58.6224
  • V.I. Gavrilenko, R.Q. Wu, Linear and nonlinear optical properties of group-III nitrides, Phys. Rev. B 61 (2000), pp. 2632–2642.10.1103/PhysRevB.61.2632
  • R.B. Boyd, Nonlinear Optics, Elsevier, Amsterdam, 2003, pp. 399–427.
  • J. Zhang, K.L. Yao, Z.L. Liu, G.Y. Gao, Z.Y. Sun, S.W. Fan, First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3, Phys. Chem. Chem. Phys. 12 (2010), pp. 9197–9204.10.1039/b920065g
  • S.H. Wemple, D. DiDomenico Jr., Electro-optical and nonlinear optical properties of crystal, in Applied Solid State Science: Advances in Materials and Device Research, vol. 3, Academic Press, New York, 1972, pp. 263–383.
  • M. Veithen, X. Gonze, P. Ghosez, Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory, Phys. Rev. B 71 (2005), pp. 125107–125114.10.1103/PhysRevB.71.125107

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