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Van der Waals heterostructures form a massive interdisciplinary research field, fueled by the rich material science opportunities presented by layer assembly of artificial solids with controlled composition, order and relative rotation of…
We investigate theoretically charge ordered states on the anisotropic triangular lattice characteristic of the theta-(BEDT-TTF)_2 X materials. Using exact diagonalization studies, we establish that the charge order (CO) pattern corresponds…
Since more than twenty years it is known that deposition of Ag onto Si(111)-(7\times7) leads under certain conditions to the formation of so-called "ring-like" clusters, that are particularly stable among small clusters. In order to resolve…
Using density functional theory, we explore the possibility of two monolayer monochalcogenides, namely, MoS and WS (buckled and puckered). Our results on cohesive energy and phonon dispersion predict that the buckled structures of both MoS…
Incommensurate magnetic order in the spin-3/2 antiferromagnet Na$_3$RuO$_4$ is uncovered by neutron diffraction combined with ab initio calculations. The crystal structure of Na$_3$RuO$_4$ contains two triangular motifs on different length…
The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16) are studied under the relativistic all-electron density-functional calculations. It is found that the most stable structures of AunTi clusters with n=2-7 are…
We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to…
Two-dimensional (2D) tungsten disulfide (WS$_2$), tungsten diselenide (WSe$_2$), and tungsten ditelluride (WTe$_2$) draw increasing attention due to their attractive properties deriving from the heavy tungsten and chalcogenide atoms, but…
The crystallographic (charge-ordered) and magnetic superstructures of La0.333Ca0.667MnO3 were studied by high-resolution synchrotron x-ray and neutron powder diffraction. In the antiferromagnetic structure, which was refined using a…
In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two aluminium atoms (B$_7$Al$_2$ or Al$_2$B$_7$). The results show that the most stable structure is a bipyramidal configuration…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…
Layered CoO$_2$ is of great interest for its promising properties but is meta-stable in its bulk form. CoO$_2$ was synthesized by converting the quasi-one-dimensional crystal structure of bulk Ca$_3$Co$_2$O$_6$ via a hydrothermal treatment.…
Structural and electronic properties comparison between anatase, rutile and monoclinic TiO2(B) titania polymorphs in bulk and related nanostructures simulated by two-dimensional slabs has been performed by means of density functional theory…
Localized static solutions of the 2D-O(3) model are investigated in a representation with the 3-vector field $\vec Phi$ split into the unit vector $\hat Phi$ and the modulus $\Phi$. As in the nonlinear version of the model this allows for…
Recent works have shown that the domain walls of room-temperature multiferroic BiFeO3 (BFO) thin films can display distinct and promising functionalities. It is thus important to understand the mechanisms underlying domain formation in…
We present the investigation of a monoclinic compound SeCuO3 using x-ray powder diffraction, magnetization, torque and electron-spin-resonance (ESR). Structurally based analysis suggests that SeCuO3 can be considered as a 3D network of…
SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…
Tungsten ditelluride (WTe2) is a layered material that exhibits excellent magnetoresistance and thermoelectric behaviors, which are deeply related with its distorted orthorhombic phase that may critically affect the lattice dynamics. Here,…
The phase diagram of the quasi-one-dimensional magnet NaCuMoO$_4$(OH) is established through single-crystal NMR and heat-capacity measurements. The $^{23}$Na and $^1$H NMR experiments indicate a spiral and a collinear spin-density-wave…
We analyze a simplistic model for run-and-tumble dynamics, motivated by observations of complex spatio-temporal patterns in colonies of myxobacteria. In our model, agents run with fixed speed either left or right, and agents turn with a…