相关论文: Quantum Monte Carlo analysis of a charge ordered i…

Understanding electronic properties of sub-stoichiometric phases of titanium oxide such as Magn\'eli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magn\'eli phase Ti4O7 together…

The metal-insulator transition of the Magneli phase Ti4O7 is studied by means of augmented spherical wave (ASW) electronic structure calculations as based on density functional theory and the local density approximation. The results show…

Using ab initio dynamical mean-field theory we explore the electronic and magnetic states of layered Li$_x$MnO$_2$ as a function of $x$, the state of charge. Constructing real-space Wannier projections of Kohn-Sham orbitals based on the…

The triple-Q state arises due to the superposition of three symmetry equivalent spin spirals stabilized by higher-order exchange interactions. It has been predicted more than 20 years ago but was only recently discovered in a Mn monolayer…

Hexagonal MnTe emerges as a critical component in designing magnetic quantum heterostructures, calling for a detailed study. After finding a suitable combination of exchange-correlation functional and corrections, our study within {\em ab…

The Magneli phase Ti4O7 exhibits two sharp jumps in resistivity with coupled structural transitions as a function of temperature at Tc1=142 K and Tc2=154 K. We have studied electronic structure changes across the two transitions using 7 eV…

Different configurations of magnetic orders and cation distributions for NiFe2O4 are studied by the density functional based methods with the possible inclusion of the on-site Coulomb interaction U. The lowest energy state is an inverse…

Structural, electronic and magnetic properties of Ti$_5$O$_9$ have been studied by \textit{ab initio} methods in low-, intermediate- and high-temperature phases. We have found the charge and orbital order in all three phases to be…

In this work, a study of the magnetic behavior of the spinel ZnFe2O4 is presented by using the Monte Carlo simulations (MCS). The iron atoms provide the magnetism in this material. In fact, the magnetic spin of moment of the Fe3+ ions is…

We report on Monte Carlo studies of the kinetic exchange model for (III,Mn)V ferromagnetic semiconductors in which S=5/2 local moments, representing Mn^{2+} ions, are exchange coupled to band electrons. We treat the Mn^{2+}$ spin…

The properties and mechanism of the magnetic phase transition of the perovskite-type Ti oxides, which is driven by the Ti-O-Ti bond angle distortion, are studied theoretically by using the effective spin and pseudospin Hamiltonian with…

Layered perovskite ruthenium oxides exhibit a striking series of metal-insulator and magnetic-nonmagnetic phase transitions easily tuned by temperature, pressure, epitaxy, and nonlinear drive. In this work, we combine results from two…

The experimental studies of the paramagnetic-antiferromagnetic phase transition through M\"{o}ssbauer spectroscopy and measurements of temperature and field dependencies of magnetic susceptibility in the layered Cu$_{0.15}$Fe$_{0.85}$PS$_3$…

Understanding mechanisms of quantum ordering in strongly correlated systems remains a central challenge in condensed matter physics, with implications for designing novel quantum materials. Here, we investigate kinetic antiferromagnetism on…

We report measurements on Ti$_4$MnBi$_2$, where a crystal structure involving linear chains of Mn ions suggests one-dimensional magnetic character. The electrical resistivity is metallic, consistent with the results of electronic structure…

The magnetic order resulting from a confinement-adapted Ruderman-Kittel-Kasuya-Yosida indirect exchange between magnetic moments in the metallic phase of a AlAs/Ga(1-x)Mn(x)As quantum well is studied by Monte Carlo simulation. This coupling…

The electronic structures of the cubic and tetragonal $\mathrm{MnV}_2\mathrm{O}_4$ have been studied by using hybrid-exchange density functional theory. The computed electronic structure of the tetragonal phase shows an anti-ferro orbital…

This work presents a Monte Carlo study of the phase transition in the perovskites La$_{0.7}$Sr$_{0.3}$Mn$_{0.7}^{3+}$Mn$_{0.3-x}^{4+}$Ti$_x$O$_3$ ($x$= 0.1, 0.2, and 0.25). We take into accountnearest-neighbor (NN) interactions between…

Spin correlations in metallic and insulating phases of $V_2O_3$ and its derivatives are investigated using magnetic neutron scattering. Metallic samples have incommensurate spin correlations varying little with hole doping. Paramagnetic…

The ground state of an array of coupled, spin-half, antiferromagnetic ladders is studied using spin-wave theory, exact diagonalization (up to 36 sites) and quantum Monte Carlo techniques (up to 256 sites). Our results clearly indicate the…