KCrF_3: Electronic Structure, Magnetic and Orbital Ordering from First Principles

Abstract

The electronic, magnetic and orbital structures of KCrF_3 are determined in all its recently identified crystallographic phases (cubic, tetragonal, and monoclinic) with a set of {\it ab initio} LSDA and LSDA+U calculations. The high-temperature undistorted cubic phase is metallic within the LSDA, but at the LSDA+U level it is a Mott insulator with a gap of 1.72 eV. The tetragonal and monoclinic phases of KCrF_3 exhibit cooperative Jahn-Teller distortions concomitant with staggered 3x^2-r^2/3y^2-r^2 orbital order. We find that the energy gain due to the Jahn-Teller distortion is 82/104 meV per chromium ion in the tetragonal/monoclinic phase, respectively. These phases show A-type magnetic ordering and have a bandgap of 2.48 eV. In this Mott insulating state KCrF_3 has a substantial conduction bandwidth of 2.1 eV, leading to the possibility for the kinetic energy of charge carriers in electron- or hole-doped derivatives of KCrF_3 to overcome the polaron localization at low temperatures, in analogy with the situation encountered in the colossal magnetoresistive manganites.

7 pages, 11 figures

References in corpus (12)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Double Exchange Alone Does Not Explain the Resistivity of $L{a}_{1-x}S{r}_{x}Mn{O}_3$
• Charge and orbital order in half-doped manganites
• Double-exchange via degenerate orbitals
• Orbital dynamics in ferromagnetic transition metal oxides
• Orbital order in classical models of transition-metal compounds
• Orbital excitations in LaMnO${}_3$
• Spin and orbital excitation spectrum in the Kugel-Khomskii model
• Ab initio calculation of resonant X-ray scattering in Manganites
• Photoemission spectra of LaMnO3 controlled by orbital excitations
• Franck-Condon-Broadened Angle-Resolved Photoemission Spectra Predicted in LaMnO3
• Ab initio charge, spin and orbital energy scales in LaMnO3

Cited by in corpus (8)

• Two-site fluctuations and multipolar superexchange interactions in strongly correlated systems
• Mechanism of structural phase transitions in KCrF3
• Magnetic structure and orbital ordering in KCrF3 perovskite
• KAgF3: quasi-one-dimensional magnetism in three-dimensional magnetic ions sublattice
• Theoretical prediction of Jahn-Teller distortions and orbital ordering in Cs2CuCl2Br2
• Cooperative effects of Jahn-Teller distortion, magnetism and Hund's coupling in the insulating phase of BaCrO${}_3$
• Correlations induced orbital ordering and cooperative Jahn-Teller distortion in the paramagnetic insulator KCrF${}_3$
• Electronic and magnetic properties of the Jahn-Teller active fluoride $\mathrm{NaCr}{\mathrm{F}}_3$ from first-principles calculations