First principles electronic and elastic properties of fresnoite Ba2TiSi2O8 (dataset)
Atomic structure of the relaxed Ba2TiSi2O8 used for PBE calculations (1.866Kb) Atomic structure of the relaxed Ba2TiSi2O8 used for HSE06 calculations (1.866Kb) Atomic structure of the relaxed Ba2TiSi2O8 used for PBE phonon calculations (3.110Kb) Phonon input file (680bytes) Elastic constants input file (659bytes)
Materials Research Express
University of Exeter
CC BY 4.0
Electronic, structural and elastic properties of fresnoite, Ba2TiSi2O8 (BTSO), are obtained via first principles calculations. The electronic properties having been comparatively analysed using both the generalised gradient approximation and the hybrid functional method. The indirect band gap of BTSO is found to change significantly through the choice of functional; it shows an increase from 3.79 eV to 5.72 eV. A small indirect gap of 0.33 eV is also present directly above the conduction band edge, which allows for small optical transitions similar to that of defect transitions. The titanium orbitals are dominant near the conduction band edge, with oxygen orbitals being the main contributor to the valence band edge. Dielectric and elastic properties of the material are also obtained, with the bulk modulus being 131.73 GPa and the elastic moduli along the [1 0 0] and [0 0 1] directions being 180.57 GPa and 102.56 GPa, respectively. Theoretical values for Raman frequencies are reported for BTSO. Finally, Bader charge analysis reveals the barium and titanium atoms in BTSO are comparable to their charges in BaTiO3. However, due to the presence of the Si–O bonds, oxygen exhibits a significant charge redistribution. Through the choice of functional, charge can become more localised on the oxygen atoms.
Via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/ L000202), this work used the ARCHER UK National Supercomputing Service (www.archer.ac.uk). We acknowledge financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the United Kingdom, via the EPSRC Centre for Doctoral Training in Metamaterials (Grant No. EP/L015331/1).
Ba2TiSi2O8 publication data. All data was obtained using the "vasp.5.4.1" planewave simulation package. The following files are inputs to this density functional theory (DFT) code. POSCAR's (input files containing the atomic structure of the material) INCAR's (input files containing the settings used to run the calculation)