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RESEARCH PRODUCT
Electronic Properties of 6H Hexagonal SrMnO3
Renata Bujakiewicz-korońskaEwa MarkiewiczAnna KalvaneD. M. Naleczsubject
Materials scienceCondensed matter physicsMagnetic momentBand gapAb initioDielectricAtmospheric temperature rangeCondensed Matter PhysicsElectronic Optical and Magnetic Materialsvisual_artDensity of statesvisual_art.visual_art_mediumDensity functional theoryCeramicdescription
SrMnO3 ceramic was prepared by conventional high-temperature sintering method. Dielectric studies were performed within the temperature range 125–300 K at the frequency 10–400 kHz. The electronic properties of stoichiometric and oxygen defected SrMnO3 crystal in hexagonal 6H- P63/mmc symmetry at 0 K were calculated in ab initio procedure based on density functional theory using the Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) code. The lattice parameters and density of states were obtained. The ideal 6H-SrMnO3 crystal has the band gap energy about 0.2–0.3 eV at 0 K. Contribution of an exchange-correlation energy into the total energy is about 32%, a magnetic moment about 3 µB.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-08-26 | Ferroelectrics |