Related papers: Structural dimerization and charge-orbital orderin…
Recently discovered ferromagnetism of the layered van der Waals material VI$_3$ attracts much research attention. Despite substantial progress,in the following important aspects no consensus has been reached: (i) a possible deviation of the…
A combined study of transport, thermodynamic, neutron diffraction, nuclear magnetic resonance measurements and first principles calculation were performed for $\beta$-V$_2$PO$_5$ single crystal. It was shown to be a semiconductor with a…
The diversity of 2D materials and their van der Waals (vdW) stacking presents a fertile ground for engineering novel multifunctional materials and quantum states of matter. This permits unique opportunities to tailor the electronic…
The field of two-dimensional (2D) materials has expanded to multilayered systems where electronic, optical, and mechanical properties change-often dramatically-with stacking order, thickness, twist, and interlayer spacing [1-5]. For…
We study effects of charge self-consistency within the combination of density functional theory (DFT; Wien2k) with dynamical mean field theory (DMFT; w2dynamics) in a basis of maximally localized Wannier orbitals. Using the example of two…
Monolayer MnO$_2$ is one of the few predicted two-dimensional (2D) ferromagnets that has been experimentally synthesized and is commercially available. The Mermin-Wagner theorem states that magnetic order in a 2D material cannot persist…
We develop a microscopic theory for the charge ordering (CO) transitions in the spinels AlV$_2$O$_4$ and LiV$_2$O$_4$ (under pressure). The high degeneracy of CO states is lifted by a coupling to the rhombohedral lattice deformations which…
We study experimentally and theoretically the effects of disorder, nonlinear screening, and magnetism in semiconductor heterostructures containing a $\delta$-layer of Mn, where the charge carriers are confined within a quantum well and…
Van der Waals (vdW) layered materials have rather weaker interlayer bonding than the intra-layer bonding, therefore the exfoliation along the stacking direction enables the achievement of monolayer or few layers vdW materials with emerging…
The search for a two-dimensional material that simultaneously fulfills some properties for its use in spintronics and optoelectronics, i.e., a suitable bandgap with high in-plane carrier mobility and good environmental stability, is the…
To understand the magnetism of VSe$_2$, whose monolayer form has recently been reported to be a room temperature ferromagnet, Here, the combined method of conventional density functional theory with dynamical mean-field theory has been…
The lacunar spinel GeV4S8 undergoes orbital and ferroelectric ordering at the Jahn-Teller transition around 30 K and exhibits antiferromagnetic order below about 14 K. In addition to this orbitally driven ferroelectricity, lacunar spinels…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
Ferromagnetism in the two-dimensional materials is of great significance and has become an emerging topic. The ferromagnetic VS$_2$ and VSe$_2$ monolayers have been experimentally synthesized, and O element belongs to the same group as S…
Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…
Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…
Many-electron systems confined to a quasi-1D geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have…
We provide a critical perspective on the collection of low-temperature transport phenomena in low-density two-dimensional semiconductor systems often referred to as the 2D metal-insulator transition. We discuss the physical mechanisms…
Two-dimensional (2D) transition metal di-chalcogenide layers with high electrical conductivity and spin-orbit coupling (SOC) can find huge potential in spintronic devices. With limited success of 2D spin Hall material development, we…
Electronic correlations could have significant impact on the material properties. They are typically pronounced for localized orbitals and enhanced in low-dimensional systems, so two-dimensional (2D) transition metal compounds could be a…