References
- Y. Xu, Ferroelectric Materials and Their Applications, North-Holland, Amsterdam, 1991. pp. 1–377.
- K.M. Rabe, C.H. Ahn, and J.-M. Triscone. Physics of Ferroelectrics, Rabe K.M., Ahn C.H., Triscone J.-M., eds., Springer-Verlag, Berlin, 2007. pp. 1–174.
- J.A. Alonso, M.J. Martinez-Lope, C. de la Calle, A. Munoz, E. Moran, and G. Demazeau, High-pressure synthesis and study of the crystal and magnetic structures of the distorted SeMO3 (M=Mn, Co, Ni, Zn) perovskites. J. Phys: Conf. Ser. 121 (2008), pp. 032004–032004-8. doi:10.1088/1742-6596/121/032004.
- A. Munoz, J.A. Alonso, M.J. Martiınez-Lope, H. Falcon, M. Garcia-Hernandez, and E. Moran, High-pressure synthesis and study of the crystal and magnetic structure of the distorted SeNiO3 and SeMnO3 perovskites. Dalton Trans. 41 (2006), pp. 4936–4943. doi:10.1039/b607905a.
- R.O. Jones and O. Gunnarsson, The density functional formalism, its applications and prospects. Rev. Mod. Phys 61 (1989), pp. 689–746. doi:10.1103/RevModPhys.61.689.
- S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study. Phys. Rev. B 57 (1998), pp. 1505–1509. doi:10.1103/PhysRevB.57.1505.
- A.I. Liechtenstein, V.I. Anisimov, and J. Zaanen, Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators. Phys. Rev. B 52 (1995), pp. R5467–R5470. doi:10.1103/PhysRevB.52.R5467.
- C. Tablero, Representations of the occupation number matrix on the LDA/GGA + U method. J. Phys.: Condens. Matter. 20 (2008), pp. 325205–325212. doi:10.1088/0953-8984/20/32/325205.
- C. J. Honer, M.J. Prosniewski, A. Putatunda, and D.J. Singh, Properties of the antiferromegnetic selenite MnSeO3 and its non-magnetic analogue ZnSnO3 from first principles calculations. J. Phys. Matter 29 (2017), pp. 405501–405501-6. doi:10.1088/1361-648X/aa7f89.
- G. Kresse and J. Furthmuller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci 6 (1996), pp. 15–50. doi:10.1016/0927-0256(96)00008-0.
- G. Kresse and J. Furthmuller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54 (1996), pp. 11169–11186. doi:10.1103/PhysRevB.54.11169.
- P.E. Blöchl, Projector augmented-wave method. Phys. Rev. B. 50 (1994), pp. 17953–17979. doi:10.1103/PhysRevB.50.17953.
- J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett 77 (1996), pp. 3865–3868. doi:10.1103/PhysRevLett.77.3865.
- J.H. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B 13 (1976), pp. 5188–5192. doi:10.1103/PhysRevB.13.5188.
- P. Vinet, J.H. Rose, J. Ferrante, and J.R. Smith, Universal features of the equation of state of solids. J. Phys.: Condens. Matter 1 (1989), pp. 1941–1963. doi:10.1088/0953-8984/1/11/002.
- Y.L. Page and P. Saxe, Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress. Phys. Rev. B 65 (2002), pp. 104104–104114. doi:10.1103/PhysRevB.65.104104.
- T. Ozer and S. Cabuk, First-principles study of the structural, elastic and electronic properties of SbXI (X=S, Se, Te) crystals. J. Mol. Model. 24 (2018), pp. 66–10. doi:10.1007/s00894-018-3608-9.
- P. Ravindran, L. Fast, P.A. Korzhavyi, B. Johansson, J. Wills, and O. Erikson, Density functional theory for calculation of elastic properties of orthorhombic crystals: application to TiSi2. J. Appl. Phys 84 (1998), pp. 4891–4904. doi:10.1063/1.368733.
- F. Aksoy and S. Cabuk, DFT – based study of electronic structures and mechanical properties of LiTaO3: ferroelectric and paraelectric phases. Philos. Mag. 97 (2017), pp. 2469–2483. doi:10.1080/14786435.2017.1340687.
- W. Setyawan, R.M. Gaume, S. Lam, R.S. Feigelson, and S. Curtarolo. High-throughput combinatorial database of electronic band structures for inorganic scintillator materials, ACS Comb. Sci. 13 (2011), pp.382–390. doi:10.1021/co200012w.
- E. Francisco, M.A. Blanco, and G. Sanjurjo, Atomistic simulation of SrF2 polymorphs. Phys. Rev. B 63 (2001), pp. 094107–094109. doi:10.1103/PhysRevB.63.094107.
- M. Gajdos, K. Hummer, and G. Kresse, Linear optical properties in the projector-augmented wave methodology. Phys. Rev. B 73 (2006), pp. 045112–045119. doi:10.1103/PhysRevB.73.045112.
- J. Harl. The linear response function in density functional theory: Optical spectra and improved description of the electron correlation, Ph.D. diss., University of Vienna, Vienna, Austria. 2008.
- D.R. Penn, Wave-number-dependent dielectric function of semiconductors. Phys. Rev 128 (1962), pp. 2093–2097. doi:10.1103/PhysRev.128.2093.
- S. Cabuk, Ab initio study of the linear and nonlinear optical responses in BiAlO3. Philos. Mag. 96 (2016), pp. 190–207. doi:10.1080/14786435.2015.1118573.
- S. Cabuk, The nonlinear optical susceptibility and electro-optic tensor of ferroelectrics: first-principle study. Cent. Eur. J. Phys 10 (2012), pp. 239–252. doi:10.2478/s11534-011-0079-3.
- V.J. Keast, Ab initio calculations of plasmons and interband transitions in the low-loss electron energy-loss spectrum. J. Electron. Spectros. Relat. Phenomena 143 (2005), pp. 97–104. doi:10.1016/j.elspec.2004.04.005.