Related papers: Structural dimerization and charge-orbital orderin…
By applying measurements of the dielectric constants and relative length changes to the dimerized molecular conductor $\kappa$-(BEDT-TTF)$_2$Hg(SCN)$_2$Cl, we provide evidence for order-disorder type electronic ferroelectricity which is…
Magnetism in doped transition metal dichalcogenide monolayers and van der Waals interfaced materials have motivated the search for sustainable magnetic states at the nanoscale with the prospect of building devices for spintronics…
The family of molecular conductors TMTTF/TMTSF-X demonstrates almost all known electronic phases in parallel with a set of weak structural modifications of anion ordering and mysterious structureless transitions. Only in early 2000's their…
Two-dimensional (2D) materials are a new class of materials with interesting physical properties and ranging from nanoelectronics to sensing and photonics. In addition to graphene, the most studied 2D material, monolayers of other layered…
We study the role of electronegativity in sliding friction for five different two dimensional (2D) monolayer systems using density functional theory (DFT) with van der Waals (vdW) corrections. We show that the friction between the…
Intrinsic antiferromagnetism in van der Waals (vdW) monolayer (ML) crystals enriches the understanding regarding two-dimensional (2D) magnetic orders and holds special virtues over ferromagnetism in spintronic applications. However, the…
By combining DFT-based computational analysis and symmetry constraints in terms of group-subgroup relations, we analysed the formation of the native crystalline structure of loellingite FeAs$_2$. We showed that the ground state of the…
LiV_2 O_4 is one of the most puzzling compounds among transition metal oxides because of its heavy fermion like behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of LiV_2 O_4…
In this paper we investigated structural, electronic and magnetic properties of 3d (light) transition metal (TM) atomic chains using first-principles pseudopotential plane wave calculations. Periodic linear, dimerized linear and planar…
Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…
Altermagnetism has recently emerged as a distinct and fundamental class of magnetic order. Exploring its interplay with quantum phenomena such as unconventional superconductivity, density-wave instabilities, and many-body effects represents…
The layered transition metal dichalcogenide vanadium disulfide (VS$_2$), which nominally has one electron in the $3d$ shell, is potent for strong correlation physics and is possibly another realization of an effective one-band model beyond…
We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…
Two-dimensional transition metal dichalcogenides have attracted great attention recently. Motivated by a recent study of crystalline bulk VTe$_2$, we theoretically investigated the spin-charge-lattice interplay in monolayer VTe$_2$. To…
The observation of electronic phase separation textures in vanadium dioxide (VO2), a prototypical electron-correlated oxide, has recently added new perspectives on the long standing debate about its metal-insulator transition and its…
Density functional theory calculations are used to systematically investigate the structural and electronic properties of MX$_2$ transition metal dichalcogenide monolayers with M = Cr, Mo, W and X = S, Se, Te that are doped with single (V,…
The spin density wave instabilities in the quasi-one-dimensional metal (TMTSF)_2ClO_4 are studied in the framework a matrix random phase approximation for intra-band and inter-band order parameters. Depending on the anion ordering potential…
In the present work, we study the magnetic properties of the NbS2 monolayer by first-principles calculations. The transition metal dichalcogenides (TMDC) are a family of laminar materials presenting exciting properties such as charge…
A new mechanism of the Verway transition in magnetite (Fe3O4), which has been argued to be a charge ordering transition so far, is proposed. Based on the mean field calculations for the three band model of spinless fermions appropriate for…
The realization of multiferroics in nanostructures, combined with a large electric dipole and ferromagnetic ordering, could lead to new applications, such as high-density multi-state data storage. Although multiferroics have been broadly…