Related papers: Structural dimerization and charge-orbital orderin…
The inherent susceptibility of low-dimensional materials to thermal fluctuations has long been expected to poses a major challenge to achieving intrinsic long-range ferromagnetic order in two-dimensional materials. The recent explosion of…
Van der Waals semiconducting magnets exhibit a cornucopia of physical phenomena originating from the interplay of their semiconducting and magnetic properties. However, a comprehensive understanding of how semiconducting processes and…
Using low-temperature scanning tunneling microscopy, we demonstrate an unambiguous 1-D system that surprisingly undergoes a CDW instability on a metallic substrate. Our ability to directly and quantitatively measure the structural…
The spinel FeV2O4 is known to exhibit peculiar physical properties, which is generally ascribed to the unusual presence of two cations showing a pronounced interplay between spin, orbital and lattice degrees of freedom (Fe2+ and V3+ on the…
We study the stability, electrical properties, and magnetic properties of MSi2N4 (M = Cr, Mn, Fe, and Co) monolayers based on the density functional theory.
Using a combination of Density Functional Theory, mean-field analysis and exact diagonalization calculations we reveal the emergence of a dimerized charge ordered state in TMTTF$_2$-PF$_6$ organic crystal. The interplay between charge and…
$\beta$-Fe$_2$PO$_5$ is an emerging room-temperature d-wave altermagnet featuring quasi-one-dimensional crystal and magnetic structures, orthogonal transport channels for opposite spins, and large band spin splitting, which is a promising…
Interlayer stacking order has recently emerged as a unique degree of freedom to control crystal symmetry and physical properties in two-dimensional van der Waals (vdW) materials and heterostructures. By tuning the layer stacking pattern,…
X-ray scattering by multiferroic LuFe2O4 is reported. Below 320 K, superstructure reflections indicate an incommensurate charge order with propagation close to (1/3,1/3,3/2). The corresponding charge configuration, also found by electronic…
Neutron inelastic scattering and diffraction techniques have been used to study the MnV2O4 spinel system. Our measurements show the existence of two transitions to long-range ordered ferrimagnetic states; the first collinear and the second…
Using density functional theory with added on-site interactions (DFT+U), we study the electronic structure of bulk, monolayer, and bilayer of the layered transition-metal dichalcogenide $1T-TaS_2$. We show that a two-dimensional…
We present a theoretical investigation of the electronic structure of rutile (metallic) and M$_1$ and M$_2$ monoclinic (insulating) phases of VO$_2$ employing a fully self-consistent combination of density functional theory and embedded…
Density functional theory and density functional perturbation theory are used to investigate the electronic and vibrational properties of TiS$_2$. Within the local density approximation the material is a semi-metal both in the bulk and in…
We investigate magnetic properties of CrTe$_2$ within the density functional theory (DFT) approach in ferromagnetic phase and combination of DFT and dynamical mean field theory (DFT+DMFT) approach in paramagnetic phase. We show that few…
Dynamic control of conductivity and optical properties via atomic structure changes is of tremendous technological importance in information storage. Energy consumption considerations provide a driving force toward employing thin materials…
We investigated the series of temperature and field-driven transitions in LuFe$_2$O$_4$ by optical and M\"{o}ssbauer spectroscopies, magnetization, and x-ray scattering in order to understand the interplay between charge, structure, and…
Controlling magnetism and electronic properties of two-dimensional (2D) materials by purely electrical means is crucial and highly sought for high-efficiency spintronics devices since electric field can be easily applied locally compared…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
In bilayers of two-dimensional (2D) semiconductors with stacking arrangements which lack inversion symmetry charge transfer between the layers due to layer-asymmetric interband hybridisation can generate a potential difference between the…
Charge-order-driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching can occur at high frequency. Despite their promise, only a few systems…