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Employing first-principles based calculations, we reexamined the high-pressure phases of the vacancy-ordered iron-selenides, i.e. A2Fe4Se5 phase. A magnetic transition from the block-spin antiferromagnetic phase to Neel-AM phase is observed…
A series of CaxCoO2 (0.15 <= x <= 0.40) materials have been prepared by means of ion exchange reaction from NaxCoO2. Transmission electron microscopy (TEM) measurements revealed a rich variety of structural phenomena resulting from cation…
Motivated by exploring doped multi-orbital antiferromagnets (AFMs) and altermagnets (ALMs) we explore minimal $t$-$J$ models on the square-octagon lattice which favor such collinear magnetic orders in the regime where spin exchange…
Altermagnet-based heterojunctions have demonstrated magnetoresistive effects in experiments, however, a predictive theoretical model for non-ferromagnetic structures has remained elusive. In this work, we develop a tunneling-based…
The Hubbard model on the Kagome lattice is a widely used interacting model for describing the electronic properties of various transition metal-based Kagome materials. We find altermagnetism driven by Coulomb interaction in the Kagome…
Rutile RuO$_2$ has been proposed as an altermagnet, but its bulk magnetic ground state is still under debate because density-functional calculations give conflicting predictions. Using fixed-node diffusion quantum Monte Carlo, we find that…
Iridate oxides on a honeycomb lattice are considered promising candidates for realization of quantum spin liquid states. We investigate the magnetic couplings in a structural model for a honeycomb iridate K$_2$IrO$_3$, with $C_3$ point…
Magnetism in transition metal compounds is usually considered starting from a description of isolated ions, as exact as possible, and treating their (exchange) interaction at a later stage. We show that this standard approach may break down…
Altermagnetism is characterized by non-relativistic spin splitting and zero total magnetic moments. In this work, intrinsic antiferromagnetic half-metallic and topological phases were discovered within the ferrovalley states of sliding…
Recently, a new class of magnetic phenomenon, called altermagnetism, was proposed where the underlying spin configuration resembles antiferromagnetic structure, but the system violates \textbf{PT} (PT: Parity times Time reversal) symmetry…
The colossal magnetoresistance exhibited by Tl_{2}Mn_{2}O_{7} is an interesting phenomenon, as it is very similar to that found in perovskite manganese oxides although the compound differs both in its crystalline structure and electronic…
Multiferroic altermagnets offer new opportunities for magnetoelectric coupling and electrically tunable spintronics. However, due to intrinsic symmetry conflicts between altermagnetism and ferroelectricity, achieving their coexistence,…
Competing electronic phases in two-dimensional transition metal dichalcogenides constitute a fertile platform for uncovering emergent ground states and elucidating the control parameters that govern the correlated electron phases. Among…
We provide experimental evidence for the absence of a magnetic moment in bulk RuO$_2$, a candidate altermagnetic material, by using a combination of M\"ossbauer spectroscopy, nuclear forward scattering, inelastic X-ray and neutron…
A2Ir2O7 iridates were proven to crystallise in the geometrically frustrated pyrochlore structure, which remains stable upon rare-earth cation substitution, temperature variation, and external pressure application. However, the change of…
The electronic structure and magnetism of a new magnetic intercalation compound (Li0.8Fe0.2)OHFeSe are investigated theoretically. The electronic structure calculations predict that the Fe in the (Li,Fe)OH intercalated layer is in +2…
Two-dimensional(2D) multiferroic materials hold significant promise for advancing the miniaturization and integration of nanodevices. In this study, we demonstrate that 2D bilayer ScI2, which exhibits ferromagnetic(FM) ordering within each…
Computational discovery of magnetic materials remains challenging because magnetism arises from the competition between kinetic energy and Coulomb interaction that is often beyond the reach of standard electronic-structure methods. Here we…
Monolayer V2O3, a two-dimensional magnetic topological insulator with intrinsic ferromagnetic order and a nontrivial band gap, offers a promising platform for realizing quantum anomalous Hall (QAH) states. Using first-principles density…
We report on a systematic study of a number of structurally identical but chemically distinct transition metal oxides in order to determine how the material-specific properties such as the composition and the strain affect the properties at…