First-Principles Calculation of the Structural, Elastic, Electronic and Lattice Dynamics of GeTiO₃

First-Principles Comparative Study of the Electronic and Optical Properties of Tetragonal (P4mm) ATiO3 (A = Pb,Sn,Ge)

“…The structural optimization of tetragonal PTO, SnTO, and GTO using GGA-PBEsol is shown in [11,12]. In addition, this work clearly shows that the tetragonal PTO has a special DOS Pb 5d located at −18 eV, as shown in Fig.…”

“…Thus, a comparative study using the CASTEP computer code on the tetragonal state of PTO, SnTO, and GTO was conducted to analyze the relationship between their electronic and optical properties further. The calculation was evaluated within functional GGA-PBEsol to compare this calculation (tetragonal phase) with our previous study on PTO, SnTO and GTO in the cubic phase (Pm3m space group) [11,12]. This effort could theoretically provide a deeper understanding of SnTO and GTO, particularly in terms of their electronic and optical behavior compared with the industrial application compound PTO.…”

A First-Principles Study of Structure, Elastic and Electronic Properties of GeTiO3 as Environmentally Innocuous Ferroelectric Perovskites

“…Theoretical reports show that GeTiO 3 exists in cubic ( 3 space), polar tetragonal ( 4 space), and polar-rhombohedral (R3m space). Analyzing the relative energy of the optimized structure of cubic, polar tetragonal, and polar rhombohedral phases clearly reveals that the polar rhombohedral phase has the lowest energy and is considered as stable, as indicated in [10]. However, its relative energy difference with the lowest energy of polar tetragonal phase is too small.…”

“…M.F.M. Taib et al evaluated the properties of cubic ( 3 space group) GeTiO 3 using the first-principles method through GGA-PBEsol [10]. The dynamical properties of a new perovskite GeTiO 3 materials have been investigated using firstprinciples calculations based on the density functional theory within the gradient generalized approximation (GGA) by M.K.…”

First-Principles Study on Structural, Electronic and Optical Properties of TiO₂ for Dye-Sensitized Solar Cells Photoanode

“…The difference in photocurrent for the both TiO 2 phases is due to the less amount of dye absorption in rutile film compared with anatase film [9]. In theoretical approach, the structural, electronic and optical properties of materials are widely reported from first-principles calculations [10,11]. Landmann et al performed the firstprinciples calculations using Vienna Ab-initio Simulation Package (VASP) to evaluate the electronic structure and optical respond for three different forms of TiO 2 in rutile, anatase and brookite [12].…”