Phase diagram for Ca_{1-x}Y_xMnO_3 type crystals

From a Monte Carlo study of the ferromagnetic Kondo lattice model for doped manganites, including the antiferromagnetic superexchange interaction ($J_{AF}$), we found that the ferromagnetic ordering was suppressed as $J_{AF}$ increased. The ferromagnetic transition temperature $T_c$, as obtained from a mean field fit to the calculated susceptibilities, was found to decrease monotonically with increasing $J_{AF}$. Further, the suppression in $T_c$ scales with the bandwidth nar...

We study the anisotropic magnetic structures exhibited by electron-doped manganites using a model which incorporates the double-exchange between orbital ly degenerate $e_{g}$ electrons and the super-exchange between $t_{2g}$ electrons with realistic values of the Hund's coupling($J_H$), the super-exchange coupling($J_{AF}$), and the bandwidth($W$). We look at the relative stabilities of the G, C and A type antiferromagnetic ph ases. In particular we find that the G-phase is s...

We study the phase diagram of R_{1-x}A_xMnO_3 (R=La, Pr, Nd, Sm ; A=Ca, Sr, Ba) by taking into account the degeneracy of $e_g$ orbitals and the anisotropy of the transfer integral. The electron-electron interaction is treated in the mean field approximation with the optimization of the spin and orbital structures. The global phase diagram is understood in terms of the two interactions, i.e., the super exchange interaction for small $x$ and the double exchange interaction for ...

CaCu$_3$Fe$_4$O$_{12}$ exhibits a temperature-induced transition from a ferrimagnetic-insulating phase, in which Fe appears charge disproportionated, as Fe$^{3+}$ and Fe$^{5+}$, to a paramagnetic-metallic phase at temperatures above 210 K, with Fe$^{4+}$ present. To describe it, we propose a microscopic effective model with two interpenetrating sublattices of Fe$^{(4-\delta)+}$ and Fe$^{(4+\delta)+}$, respectively, being $\delta$ the Fe-charge disproportionation. We include a...

In this proceeding, recent theoretical investigations by the authors on the multiferroic $R$MnO$_3$ perovskites are briefly reviewed at first. Using the double-exchange model, the realistic spiral spin order in undoped manganites such as TbMnO$_3$ and DyMnO$_3$ is well reproduced by incorporating a weak next-nearest neighbor superexchange ($\sim10%$ of nearest neighbor superexchange) and moderate Jahn-Teller distortion. The phase transitions from the A-type antiferromagnet (a...

A comprehensive theoretical model for the bulk manganite system La$_{1-x}$(Ca,Sr)$_x$MnO$_3$ is presented. The model includes local and cooperative Jahn-Teller distortions and the on-site Coulomb and exchange interaction. The model is is solved in the single-site dynamical mean field approximation using a solver based on the semiclassical approximation. The model semi-quantitatively reproduces the observed phase diagram for the doping $0 \leq x<0.5$ and implies that the manga...

The three dimensional perovskite manganites in the range of hole-doping $x > 0.5$ are studied in detail using a double exchange model with degenerate $e_g$ orbitals including intra- and inter-orbital correlations and near-neighbour Coulomb repulsion. We show that such a model captures the observed phase diagram and orbital-ordering in the intermediate to large band-width regime. It is argued that the Jahn-Teller effect, considered to be crucial for the region $x<0.5$, does no...

Novel ground-state spin structures in undoped and lightly-doped manganites are here investigated based on the orbital-degenerate double-exchange model, by using mean-field and numerical techniques. In undoped manganites, a new antiferromagnetic (AFM) state, called the E-type phase, is found adjacent in parameter space to the A-type AFM phase. Its structure is in agreement with recent experimental results. This insulating E-AFM state is also competing with a ferromagnetic meta...

We studied for the first time the magnetic phase diagram of the rare-earth manganites series Gd$_{1-x}$Ca$_{x}$MnO$_{3}$ (GCMO) over the full concentration range based on density functional theory. GCMO has been shown to form solid solutions. We take into account this disordered character by adapting special quasi random structures at different concentration steps. The magnetic phase diagram is mainly described by means of the magnetic exchange interactions between the Mn sit...

At half doping, the ground state of three-dimensional manganite perovskite oxides like R$_{1-x}$Ca$_x$MnO$_3$, where R is a trivalent ion such as La, Pr, etc, is still unclear. Many experimental findings agree better with the combined magnetic, charge, and orbital order characteristic of the "intermediate phase", introduced by Efremov et al. in 2004 [Nature Mats. 3, 853]. This phase consists of spin dimers (thus incorporating aspects of the Zener polaron phase (ZP) proposed i...