Related papers: Strongly correlated altermagnet CaCrO$_3$
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
We have carried out a comparative theoretical study of the electronic structure of the novel one-dimensional Ca$_3$CoRhO$_6$ and Ca$_3$FeRhO$_6$ systems. The insulating antiferromagnetic state for the Ca$_3$FeRhO$_6$ can be well explained…
An altermagnet is a newly discovered antiferromagnet, characterized by unique anisotropic spin-split energy bands. It has attracted tremendous interest, because of its promising potential in information storage and processing. However,…
We use a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) to investigate the potential emergence of a charge-disproportionated insulating phase in SrCrO$_{3}$, whereby the Cr cations disproportionate…
The search for novel magnetic quantum phases, phenomena and functional materials has been guided by relativistic magnetic-symmetry groups in coupled spin and real space from the dawn of the field in 1950s to the modern era of topological…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Periodic and cluster density-functional theory (DFT) calculations, including DFT+U and hybrid functionals, are applied to study magnetostructural correlations in spin-1/2 frustrated chain compounds CuX2: CuCl2, CuBr2, and a fictitious chain…
We study the emergence of altermagnetism from repulsive interactions for electrons on the Lieb lattice as a model of quasi-2D oxychalcogenides with the so-called "anti-CuO$_{2}$" lattice structure. A comprehensive study of the Lieb lattice…
Designing new compounds with the coexistence of diverse physical properties is of great significance for broad applications in multifunctional electronic devices. In this work, based on density functional theory, we predict the coexistence…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
The physics of weak itinerant ferromagnets is challenging due to their small magnetic moments and the ambiguous role of local interactions governing their electronic properties, many of which violate Fermi liquid theory. While magnetic…
We have made a series of gradient-corrected relativistic full-potential density-functional calculation for Ca-substituted and hole-doped SrRuO$_3$ in para, ferro, and $A$-, $C$-, and $G$-type antiferromagnetic states. Magnetic phase-diagram…
Hematite $\alpha$-Fe$_2$O$_3$ is a $g$-wave altermagnetic material, which has an easy-axis phase and easy-plane weak ferromagnetic phase below and above Morin transition temperature, respectively. The presence of these phases renders it a…
Altermagnetic (AM) compounds have recently emerged as a promising platform for realizing unconventional quantum phases, enabled by their unique spin-split band structure at zero net magnetization. Here, we present a first-principles…
The ABO3 type charge-ordered antiferromagnetic Nd0.50Ca0.50MnO3 (NCMO) manganite is doped at A-site by 3 % of Ba2+ for Ca2+. The resulting system, Nd0.50Ca0.47Ba0.03MnO3 (NCBMO), is studied for the effects of Ba doping on the magnetic and…
The entangled charge and spin dynamics in strongly electron correlated system has been a fruitful playground for exploring new physical phenomena. Here with resonant inelastic X-ray scattering we studied the spin dynamics of SrIrO$_3$, a…
To understand the magnetic property of layered van der Waals materials CrOX (X = Cl, Br), we performed the detailed first-principles calculations for both bulk and monolayer. We found that the charge-only density functional theory combined…
High-transition-temperature (high-Tc) superconductivity develops near antiferromagnetic phases, and it is possible that magnetic excitations contribute to the superconducting pairing mechanism. To assess the role of antiferromagnetism, it…
We present a phenomenological theory of altermagnets, that captures their unique magnetization dynamics and allows modelling magnetic textures in this new magnetic phase. Focusing on the prototypical d-wave altermagnets, e.g. RuO$_2$, we…
The interplay of topological band structures and electronic correlations may lead to novel quantum phenomena with potential applications. First-principles calculations are critical for guiding experimental discoveries and interpretations,…