Doping-driven Mott transition in La1−xSrxTiO3 via simultaneous electron and hole doping of t2g subbands as predicted by LDA+DMFT calculations
نویسنده
چکیده
The insulator to metal transition in LaTiO3 induced by La substitution via Sr is studied within multiband exact diagonalization dynamical mean field theory at finite temperatures. It is shown that weak hole doping triggers a large interorbital charge transfer, with simultaneous electron and hole doping of t2g subbands. The transition is first order and exhibits phase separation between insulator and metal. In the metallic phase, subband compressibilities become very large and have opposite signs. Electron doping gives rise to an interorbital charge flow in the same direction as hole doping. These results can be understood in terms of a strong orbital depolarization.
منابع مشابه
Calculation of photoemission spectra of the doped Mott insulator La 1 − x Sr x TiO 3 using LDA + DMFT ( QMC )
The spectral properties of La1−xSrxTiO3, a doped Mott insulator with strong Coulomb correlations, are calculated with the ab initio computational scheme LDA+DMFT(QMC). It starts from the non-interacting electronic band structure as calculated by the local density approximation (LDA), and introduces the missing correlations by the dynamical mean-field theory (DMFT), using numerically exact quant...
متن کاملFirst-principles calculations of the electronic structure and spectra of strongly correlated systems:dynamical mean-field theory
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the ”first principles” calculation scheme for investigating electronic structure of strongly correlated electron systems. This scheme is based on Local Density Approximation (LDA) in the framework of the Linearized Muffin-Tin-Orbitals (LMTO) method. The clas...
متن کاملElectron–hole doping asymmetry of Fermi surface reconstructed in a simple Mott insulator
It is widely recognized that the effect of doping into a Mott insulator is complicated and unpredictable, as can be seen by examining the Hall coefficient in high Tc cuprates. The doping effect, including the electron-hole doping asymmetry, may be more straightforward in doped organic Mott insulators owing to their simple electronic structures. Here we investigate the doping asymmetry of an org...
متن کاملItinerant metamagnetism and possible spin transition in LaCoO3 by temperature/hole doping
The electronic structure of the perovskite La1−xSrxCoO3 has been obtained as a function of Sr substitution and volume from a series of generalizedgradient-corrected, full-potential, spin-density-functional band structure calculations. The energetics of different spin configurations are estimated using the fixed-spin-moment (FSM) method. From the total energy vs spin magnetic moment curve for La...
متن کاملAbstract Submitted for the MAR07 Meeting of The American Physical Society Doping variation of orbitally-induced anisotropy in electronic structure of the perovskite-type vanadium oxides
Submitted for the MAR07 Meeting of The American Physical Society Doping variation of orbitally-induced anisotropy in electronic structure of the perovskite-type vanadium oxides JUN FUJIOKA, SHIGEKI MIYASAKA, Dept. of Appl. Phys., Univ. of Tokyo, YOSHINORI TOKURA, Dept. of Appl. Phys., Univ. of Tokyo, ERATO-SSS, AIST-CERC — Recently, the perovskite-type vanadium oxide LaVO3 has been attracting m...
متن کامل