Structural distortions and orbital ordering in LaTiO3 and YTiO3

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.

6 pages 6 figures, better quality pictures are avelable via e-mail, Submitted to Europhysics Letters

References in corpus (10)

• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• Orbital liquid in three dimensional Mott insulator: $LaTi{O}_3$
• Crystal and magnetic structure of LaTiO3 : evidence for non-degenerate $t_{2g}$-orbitals
• Spin Dynamics and Orbital State in LaTiO_3
• Magnetic Order and Dynamics in an Orbitally Degenerate Ferromagnetic Insulator
• Orbital-Spin Structure and Coupling to Lattice in RTiO${}_3$ with R=La,Pr,Nd and Sm
• Evidence for Jahn-Teller distortions at the antiferromagnetic transition in LaTiO${}_3$
• Calculation of photoemission spectra of the doped Mott insulator La_{1-x}Sr_xTiO_3 using LDA+DMFT(QMC)
• Presence of 3d Quadrupole Moment in LaTiO3 Studied by 47,49Ti NMR
• Lattice Distortion and Magnetic Ground State of YTiO${}_3$ and LaTiO${}_3$

Cited by in corpus (19)

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• Combining DFT and Many-Body Methods to Understand Correlated Materials
• Metal-Insulator phase diagram and orbital selectivity in 3-orbital models with rotationally invariant Hund coupling
• Factors controlling oxygen migration barriers in perovskites
• Artificial two-dimensional polar metal at room temperature
• Electronic structure induced reconstruction and magnetic ordering at the LaAlO${}_3|$SrTiO${}_3$ interface
• Engineering Correlation Effects via Artificially Designed Oxide Superlattices
• The role of non-local exchange in the electronic structure of correlated oxides
• Structural Phase Transitions of the Metal Oxide Perovskites SrTiO3, LaAlO3 and LaTiO3 Studied with a Screened Hybrid Functional
• Tuning ferromagnetism at interfaces between insulating perovskite oxides
• Ferromagnetism and Lattice Distortions in the Perovskite YTiO${}_3$
• Stable hump-like Hall effect and non-coplanar spin textures in SrRuO${}_3$ ultrathin film
• Superexchange Interactions in Orthorhombically Distorted Titanates RTiO3 (R= Y, Gd, Sm, and La)
• Forces and atomic relaxations in the pSIC approach with ultrasoft pseudopotentials
• Magnetic orders of LaTiO${}_3$ under epitaxial strain: a first-principles study
• Magnetism and electronic structure of YTiO${}_3$ thin films
• Ferrimagnetism in 2D networks of porphyrin-X and -XO (X=Sc,...,Zn) with acetylene bridges
• Orbital order, anisotropic spin couplings, and the spin-wave spectrum of the ferromagnetic Mott insulator YTiO3
• Quantum Wells in Polar-Nonpolar Oxide Heterojunction Systems