Related papers: The Interplay Between Electron Localization, Magne…

Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural…

With the use of the band structure calculations we demonstrate that previously reported [Nat. Materials {\bf 3}, 48 (2004)] experimental crystal and magnetic structures for NaMn$_7$O$_{12}$ are inconsistent with each other. The optimization…

The charge order of CE phase in half-doped manganites is studied, based on an argument that the charge-ordering is caused by the Jahn-Teller distortions of MnO6 octahedra rather than Coulomb repulsion between electrons. The uantitative…

First-principles calculations reveal a large cooperative coupling of Jahn-Teller (JT) distortion to oxygen-octahedron rotations in perovskite LaMnO$_3$. The combination of the two distortions is responsible for stabilizing the strongly…

We investigate the Jahn-Teller structural phase transition in LaMnO$_3$ at $T_{JT} \simeq 750$ K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of the site-site correlation…

The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show that for materials with a cooperative Jahn-Teller distortion,…

In this letter we report the stress induced Mn charge-ordering process in the LiMn2O4 spinel, evidenced by the lattice strain evolutions due to the Jahn-Teller effects. In-situ neutron diffraction, reveals that the initial stage of this…

Jahn--Teller (JT) distortions are a key driver of physical properties in many correlated oxide materials. Cooperative JT distortions, in which long-range orbital order reduces the symmetry of the average structure macroscopically, are…

Using density functional theory (DFT) with local density approximation (LDA) and generalized gradient approximation (GGA) correlation functionals, the electronic and magnetic structures of cubic BaFeO$_{3}$ in the ferromagnetic (FM) and…

The phase diagram of half-doped manganite systems of formula A_{0.5}A'_{0.5}MnO_3 is investigated within a single-orbital model incorporating magnetic double-exchange and superexchange, together with intersite Coulomb and electron-lattice…

At room temperature, bulk La$_{7/8}$Sr$_{1/8}$MnO$_3$ is in the dynamic Jahn--Teller O$^*$ phase, but undergoes a transition to a static, magnetically ordered Jahn--Teller phase at lower temperatures. Here we study a $6$ unit cells thin…

First principles density functional theory calculations within the GGA+U approximation were performed for LiMn$_{1-x}$M$_x$O$_{2}$, a candidate cathode material for lithium-ion batteries, with ($x=0.25$, M=Ni, Fe, Co, Mg), to investigate…

Lithium ion batteries often contain transition metal oxides like Li$_{x}$Mn$_2$O$_4$ ($0\leq x\leq2$). Depending on the Li content different ratios of Mn$^\text{III}$ to Mn$^\text{IV}$ ions are present. In combination with electron hopping…

We present evidence that the insulator to metal transition in (La,Ca)MnO3 near x~0.2 is driven by the suppression of coherent Jahn-Teller distortions, originating from d type orbital ordering. The orbital ordered state is characterised by…

We have analyzed different correlation functions in a realistic spin-orbital model for half-doped manganites. Using a finite-temperature diagonalization technique the CE phase was found in the charge-ordered phase in the case of small…

Spinel Li$_x$Mn$_2$O$_4$ is a key cathode material that is used extensively in commercial Li-ion batteries. A challenge with this material has been that the capacity of the battery fades with cycling, an effect that can be traced to the…

The local and intermediate structure of stoichiometric LaMnO$_3$ has been studied in the pseudocubic and rhombohedral phases at high temperatures (300 to 1150 K). Neutron powder diffraction data were collected and a combined Rietveld and…

The Hubbard model has been employed successfully to understand many aspects of correlation driven physical properties, in particular, the magnetic order in itenerant electron systems. In some systems such as Heusler alloys, manganites etc.,…

Transition-metal compounds pose serious challenges to first-principles calculations based on density-functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence…

Structural phase transition studies employing low-temperature transmission electron microscopy, and low-temperature x-ray diffraction have been carried out on nearly stoichiometric ({\delta}=0.01) and off-stoichiometric ({\delta}=0.12)…