The electronic properties and lattice dynamics of (Na0.5Bi0.5)TiO3: From cubic to tetragonal and rhombohedral phases
Creators
- 1. Department of Applied Physics, College of Science, China Agricultural University, Beijing 100083 (China)
- 2. Department of Physics, Tsinghua University, Beijing 100084 (China)
Description
The structural, electronic and dynamical properties of the cubic, tetragonal and rhombohedral phases of a lead-free ferroelectrics, (Na0.5Bi0.5)TiO3 (NBT), have been studied with a density functional formalism. The direct band gap is determined to be 2∼3 eV for three phases, suggesting them to be good optical material. The equilibrium structures were given, and the importance of Bi atom in the low-symmetry ferroelectric phases were investigated with the electron localization functions analysis. The vibration modes at the Γ point were calculated to provide a basis for analyzing the Raman and IR spectra. Soft modes were found in both the cubic and the tetragonal phases, providing a clue in understanding the ferroelectric phase transition in NBT
Additional details
Identifiers
- DOI
- 10.1063/1.4869733;
Publishing Information
- Journal Title
- Journal of Applied Physics
- Journal Volume
- 115
- Journal Issue
- 12
- Journal Page Range
- p. 124107-124107.7
- ISSN
- 0021-8979
- CODEN
- JAPIAU
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 45092371
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
- Descriptors DEI
- BISMUTH COMPOUNDS; CUBIC LATTICES; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; FERROELECTRIC MATERIALS; INFRARED SPECTRA; OSCILLATION MODES; PHASE TRANSFORMATIONS; RAMAN SPECTRA; SODIUM COMPOUNDS; TETRAGONAL LATTICES; TITANATES; TRIGONAL LATTICES
- Descriptors DEC
- ALKALI METAL COMPOUNDS; CALCULATION METHODS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; DIELECTRIC MATERIALS; ELEMENTARY PARTICLES; FERMIONS; LEPTONS; MATERIALS; OXYGEN COMPOUNDS; SPECTRA; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS
Optional Information
- Notes
- (c) 2014 AIP Publishing LLC