TY  - JOUR
T1  - Distribution of Mg and Ti atoms over octahedral sites and physical properties of Mg 2 TiO 4
AU  - N.I. Kashirina
AU  - L.V. Borkovska
AU  - Ya.O. Kashyrina
AU  - O.S. Muratov
AU  - O.S. Roik
JO  - Semiconductor Physics, Quantum Electronics & Optoelectronics
VL  - 28
IS  - 4
SP  - 424
EP  - 431
PY  - 2025
DO  - 10.15407/spqeo28.04.424
UR  - https://doi.org/10.15407/spqeo28.04.424
AB  - Ceramics based on Mg 2 TiO 4 (MTO) are widely used in numerous modern quantum electronic devices. The present paper deals with a study of cubic and tetragonal modifications of MTO. The band gap and electron state density of the cubic MTO are calculated for different distributions of Mg and Ti atoms over octahedral positions in the unit cell. Both random distributions of atoms over the octahedral positions and highly symmetric combinations are considered. The band gap as a function of the total energy of the unit cell is constructed. The band gap width increases at decreasing the free energy of a crystal. The highly symmetric distribution of atoms over the octahedral positions is shown to lead to a transition from cubic MTO to tetragonal syngony with a lower energy compared to an MTO cubic crystal with a random distribution of atoms over the octahedral positions. The band gap width for the cubic Mg 2 TiO 4 with a random distribution of Mg and Ti atoms over the octahedral positions calculated by us using Vienna Ab initio Simulation Package (VASP) was 4.086 eV. The obtained results are in a good agreement with experimental data. The calculated band gap width for tetragonal MTO was 4.988 eV.
KW  - Mg 2 TiO 4
KW  - inverse spinel
KW  - VASP
KW  - band structure calculation
KW  - density of states
ER  -