Spin and charge ordering in self-doped Mott insulators

We have investigated possible spin and charge ordered states in 3d transition-metal oxides with small or negative charge-transfer energy, which can be regarded as self-doped Mott insulators, using Hartree-Fock calculations on d-p-type lattice models. It was found that an antiferromagnetic state with charge ordering in oxygen 2p orbitals is favored for relatively large charge-transfer energy and may be relevant for PrNiO$_3$ and NdNiO$_3$. On the other hand, an antiferromagnetic state with charge ordering in transition-metal 3$d$ orbitals tends to be stable for highly negative charge-transfer energy and can be stabilized by the breathing-type lattice distortion; this is probably realized in YNiO$_3$.Comment: 4 pages, 4 figure

Interplay between orbital ordering and lattice distortions in LaMnO3, YVO3, and YTiO3

We have studied the interplay between orbital ordering, Jahn-Teller and GdFeO3-type lattice distortions in perovskite-type transition-metal oxides using model Hartree-Fock calculations. It has been found that the covalency between A-site cations and oxygens causes interaction between the Jahn-Teller and GdFeO3-type distortions. The present calculations explain why the d-type Jahn-Teller distortion and orbital ordering compatible with it are realized in LaMnO3, YVO3 and YTiO3Comment: 5 pages, 8 figure

Electronic structure of In1−x_{1-x}Mnx_xAs studied by photoemission spectroscopy: Comparison with Ga1−x_{1-x}Mnx_xAs

We have investigated the electronic structure of the $p$-type diluted magnetic semiconductor In$_{1-x}$Mn$_x$As by photoemission spectroscopy. The Mn 3$d$ partial density of states is found to be basically similar to that of Ga$_{1-x}$Mn$_x$As. However, the impurity-band like states near the top of the valence band have not been observed by angle-resolved photoemission spectroscopy unlike Ga$_{1-x}$Mn$_x$As. This difference would explain the difference in transport, magnetic and optical properties of In$_{1-x}$Mn$_x$As and Ga$_{1-x}$Mn$_x$As. The different electronic structures are attributed to the weaker Mn 3$d$ - As 4$p$ hybridization in In$_{1-x}$Mn$_x$As than in Ga$_{1-x}$Mn$_x$As.Comment: 4 pages, 3 figure

Orbital polarons and ferromagnetic insulators in manganites

We argue that in lightly hole doped perovskite-type Mn oxides the holes (Mn$^{4+}$ sites) are surrounded by nearest neighbor Mn$^{3+}$ sites in which the occupied $3d$ orbitals have their lobes directed towards the central hole (Mn$^{4+}$) site and with spins coupled ferromagnetically to the central spin. This composite object, which can be viewed as a combined orbital-spin-lattice polaron, is accompanied by the breathing type (Mn$^{4+}$) and Jahn-Teller type (Mn$^{3+}$) local lattice distortions. We present calculations which indicate that for certain doping levels these orbital polarons may crystallize into a charge and orbitally ordered ferromagnetic insulating state.Comment: 5 pages, 4 figures, to be published in PR

Electron-lattice coupling, orbital stability and the phase diagram of Ca2−x_{2-x}Srx_xRuO4_4

Hartree-Fock calculations are presented of a theoretical model describing the Sr/CaRuO$_4$ family of compounds. Both commensurate and incommensurate magnetic states are considered, along with orbital ordering and the effect of lattice distortions. For reasonable parameter values, interactions disfavor orbital disproportionation. A coherent description of the observed phase diagram is obtained.Comment: Changed content, and added a new referenc

Charge and orbital ordering in underdoped La1-xSrxMnO3

We have explored spin, charge and orbitally ordered states in La1-xSrxMnO3 (0 < x < 1/2) using model Hartree-Fock calculations on d-p-type lattice models. At x=1/8, several charge and orbitally modulated states are found to be stable and almost degenerate in energy with a homogeneous ferromagnetic state. The present calculation indicates that a ferromagnetic state with a charge modulation along the c-axis which is consistent with the experiment by Yamada et al. might be responsible for the anomalous behavior around x = 1/8.Comment: 5 pages, 5 figure

Coexistence of localized and itinerant electrons in BaFe2X3 (X = S and Se) revealed by photoemission spectroscopy

We report a photoemission study at room temperature on BaFe2X3 (X = S and Se) and CsFe2Se3 in which two-leg ladders are formed by the Fe sites. The Fe 2p core-level peaks of BaFe2X3 are broad and exhibit two components, indicating that itinerant and localized Fe 3d sites coexist similar to KxFe2-ySe2. The Fe 2p core-level peak of CsFe2Se3 is rather sharp and is accompanied by a charge-transfer satellite. The insulating ground state of CsFe2Se3 can be viewed as a Fe2+ Mott insulator in spite of the formal valence of +2.5. The itinerant versus localized behaviors can be associated with the stability of chalcogen p holes in the two-leg ladder structure.Comment: 5 pages, 5 figures, Accepted in publication for Physical Review

Prediction of Orbital Ordering in Single-Layered Ruthenates

The key role of the orbital degree of freedom to understand the magnetic properties of layered ruthenates is here discussed. In the G-type antiferromagnetic phase of Ca$_2$RuO$_4$, recent X-ray experiments reported the presence of 0.5 hole per site in the $d_{xy}$ orbital, while the $d_{\rm yz}$ and $d_{zx}$ orbitals contain 1.5 holes. This unexpected $t_{2g}$ hole distribution is explained by a novel state with orbital ordering (OO), stabilized by a combination of Coulomb interactions and lattice distortions. In addition, the rich phase diagram presented here suggests the possibility of large magnetoresistance effects, and predicts a new ferromagnetic OO phase in ruthenates.Comment: 4 pages, Revtex, with 2 figures embedded in the text. Submitted to Phys. Rev. Let