Structural distortions and orbital ordering in LaTiO3 and YTiO3
S.Okatov, A.Poteryaev, A.Lichtenstein
TL;DR
This paper investigates the electronic, magnetic, and structural properties of LaTiO3 and YTiO3 using GGA and GGA+U methods to understand the effects of Coulomb interactions on their atomic and orbital configurations.
Contribution
It provides a detailed analysis of how local Coulomb interactions influence structural and electronic properties in LaTiO3 and YTiO3, identifying optimal parameters for these interactions.
Findings
Optimal U parameters for electron-electron interactions identified
Orbital configurations and magnetic properties characterized
Effects of Coulomb interactions on atomic forces analyzed
Abstract
Theoretical investigations of the electronic, magnetic and structural properties of LaTiO3 and YTiO3 have been made. In the framework of GGA and GGA+U scheme we analyzed the effect of the local Coulomb interaction (U) value on the atomic forces acting in the experimental structure. The optimal parameters of the electron-electron on-site interactions as well as the orbital configurations and magnetic properties are determined.
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