Ab initio calculations of phonon spectra in ATiO3 perovskite crystals (A = Ca, Sr, Ba, Ra, Cd, Zn, Mg, Ge, Sn, Pb)

Abstract

The phonon spectra of calcium, strontium, barium, radium, cadmium, zinc, magnesium, germanium, tin, and lead titanates with the perovskite structure are calculated from first principles within the density functional theory. By analyzing the unstable modes in the phonon spectra, the possible lattice distortions are determined and the energies of the corresponding phases are calculated. From analyzing the phonon spectra, force constants, and eigenvectors of TO phonons, a conclusion is drawn on the origin of the ferroelectricity in considered crystals. It is shown that the main factors determining the possible off-centering of atoms in the A position are the geometric size and electronic configuration of these atoms.

10 pages, 2 figures, 9 tables. This is the author's translation of the paper; it corrects four essential mistakes that appeared in the official translation and contains additional data in Table III

References in corpus (6)

• Lattice dynamics of BaTiO3, PbTiO3 and PbZrO3: a comparative first-principles study
• Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO3
• Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory
• Designed nonlocal pseudopotentials for enhanced transferability
• First-Principles Determination of Chain-Structure Instability in KNbO${}_3$
• First-principles study of orthorhombic CdTiO3 perovskite

Cited by in corpus (26)

• First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd${}_3$B${}_4$O${}_{12}$ (B = Ti, V) perovskite
• Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO${}_3$ Perovskite from First Principles
• Phonon Calculations in Cubic and Tetragonal Phases of SrTiO3: a Comparative LCAO and Plane Wave Study
• High-pressure investigations of CaTiO3 up to 60 GPa using X-ray diffraction and Raman spectroscopy
• Modular development of deep potential for complex solid solutions
• Ferroelectric properties of RbNbO3 and RbTaO3
• Ferroelectricity and piezoelectricity in monolayers and nanoplatelets of SnS
• Relative phase stability and lattice dynamics of NaNbO${}_3$ from first-principles calculations
• Combined first-principles and EXAFS study of structural instability in BaZrO3
• Structural determination and electronic properties of 4d perovskite SrPdO3
• Pressure dependence of ferroelectric quantum critical fluctuations
• Properties of BaTiO3/BaZrO3 ferroelectric superlattices with competing instabilities
• Polar morphologies from first principles: PbTiO${}_3$ films on SrTiO${}_3$ substrates and the $p(2\times \Lambda )$ surface reconstruction
• Dielectric, piezoelectric, and elastic properties of BaTiO${}_3$/SrTiO${}_3$ ferroelectric superlattices from first principles
• Crystal structure and properties of barium thorate BaThO${}_3$ from first principles
• Band offsets in heterojunctions between cubic perovskite oxides
• Piezoelectric properties of ferroelectric perovskite superlattices with polar discontinuity
• Epitaxially strained SnTiO${}_3$ at finite temperatures
• First-principles study of ferroelectricity and pressure-induced phase transitions in HgTiO${}_3$
• Effect of local environment on crossluminescence kinetics in SrF2:Ba and CaF2:Ba solid solutions
• Ab initio study on magnetism suppression, anharmonicity, rattling mode and superconductivity in Sc${}_{6}M$Te${}_2$ ($M$=Fe, Co, Ni)
• Nonlinear ferroelectric characteristics of barium titanate nanocrystals determined via a polymer nanocomposite approach
• Metastability effects in strained and stressed SrTiO3 films
• Piezoelectric properties of II-IV/I-V and II-IV/III-III ferroelectric perovskite superlattices
• Ferroelectricity and antiferroelectricity in the BaS-PbS system with the rocksalt structure
• Nonlinear optical properties of undoped and doped with Zr and Nb KTiOPO4 crystals