相关论文: Identification of materials with strong magneto-st…
Spin-orbit coupling (SOC), the core of numerous condensed-matter phenomena such as nontrivial band gap, magnetocrystalline anisotropy, etc, is generally considered to be appreciable only in heavy elements, detrimental to the synthetization…
Evidence for a strong spin-lattice coupling in multiferroic HoMnO_3 is derived from thermal expansion measurements along a- and c-axis. The magnetoelastic effect results in sizable anomalies of the thermal expansivities at the…
Magnetic materials with the spinel structure (A$^{2+}$B$^{3+}_2$O$^4$) form the core of numerous magnetic devices, but ZnFe$_2$O$_4$ constitutes a peculiar example where the nature of the magnetism is still unresolved. Susceptibility…
Using density functional theory, we study the lattice dynamical properties of magnetite (Fe$_3$O$_4$) in the high-temperature cubic and low-temperature monoclinic phases. The calculated phonon dispersion curves and phonon density of states…
Using first-principles density functional theory, we investigate the interfacial magnetoelectric coupling in a tri-component superlattice composed of a ferromagnetic metal (FM), ferroelectric (FE), and normal metal (NM). Using Fe/FE/Pt as a…
We perform a theoretical study of the electronic structure and magnetic properties of the prototypical magnetic MAX-phase Mn$_2$GaC with the main focus given to the origin of magnetic interactions in this system. Using the density…
A large variety of materials can be approximately described by means of spin-1/2 Heisenberg ladders. Here, the Density Matrix Renormalization Group (DMRG) algorithm together with a previously established numerical self-consistent mean-field…
Controlling multiferroic behavior in materials will enable the development of a wide variety of technological applications. However, the exact mechanisms driving multiferroic behavior are not well understood in most materials. Two such…
The search for materials or systems exhibiting a high magnetic saturation has been of longstanding importance. It has been suggested that increased saturation could be achieved by coupling a transition metal via a spacer to a rare earth. We…
We utilize ultrafast photoexcitation to drive coherent lattice oscillations in the layered ferrimagnetic crystal Mn3Si2Te6, which significantly stiffen below the magnetic ordering temperature. We suggest that this is due to an…
A grand challenge in materials research is identifying the relationship between composition and performance. Herein, we explore this relationship for magnetic properties, specifically magnetic saturation (M$_s$) and magnetic anisotropy…
Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in understanding magnetite-based nanomaterials at the atomic scale…
The authors present a quantity termed charge-spin susceptibility, which measures the charge response to spin degrees of freedom in strongly correlated materials. This quantity is simple to evaluate using both standard density functional…
Metal organic magnets have enormous potential to host a variety of electronic and magnetic phases that originate from a strong interplay between the spin, orbital and lattice degrees of freedom. We control this interplay in the quantum…
Altermagnets (AM) are a novel class of magnetic materials with zero net magnetization but broken time-reversal symmetry and spin-split bands exceeding the spin-orbit coupling scale, offering unique control of individual spin-channel and…
Finding the true magnetic structure at given external conditions is crucial for describing magnetic materials and predicting their properties. This is especially important for high-throughput screening of potentially good magnets that…
We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…
We expand our study on cubic BiFeO$_3$ alloys presented in [K. Koumpouras and I. Galanakis, \textit{J. Magn. Magn. Mater} 323, 2328 (2011)] to include also the BiMnO$_3$ and Bi$_2$MnFeO$_6$ alloys. For the latter we considered three…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
Transition-metal compounds represent a fascinating playground for exploring the intricate relationship between structural distortions, electronic properties, and magnetic behaviour, holding significant promise for technological…