Related papers: Monomeric, Two-Dimensionally Ordered WO$_3$ Cluste…
Design of monomeric unit, by using sequences of map operations, and the growing process in the building of a double-shell multi torus with all-pentagonal faces, is presented. It is shown that the monomer and some small intermediates, as…
Reducing coating thermal noise in future gravitational-wave detectors requires identifying the atomic motifs that control mechanical loss in amorphous optical coatings. We combine grazing-incidence X-ray pair distribution function…
The influence of thermal disorder and static distortions on the local structure in microcrystalline solid solutions of tungstates ZncNi1-cWO4 with c=0.0-1.0 was investigated using temperature-dependent (10-300 K) x-ray absorption…
Single crystal tungsten ditelluride (WTe2) has recently been discovered to exhibit non-saturating extreme magnetoresistance in bulk; it has also emerged as a new layered material from which atomic layer crystals can be extracted. While…
Bestowing CMOS-compatible binary oxides with additional functionalities is a powerful strategy toward the realization of oxide electronics. Ideal candidates are thin films which display a strong sensitivity to strain, chemical doping or…
At submonolayer coverage, Mn forms atomic wires on the Si(001) surface oriented perpendicular to the underlying Si dimer rows. While many other elements form symmetric dimer wires at room temperature, we show that Mn wires have an…
The detailed analysis of the structural variations of three GeO$_2$ and SiO$_2$ polymorphs ($\alpha$-quartz, $\alpha$-cristobalite, and rutile) under compression and expansion pressure is reported. First-principles total-energy calculations…
We construct and study quantum trimer models and resonating SU(3)-singlet models on the kagome lattice, which generalize quantum dimer models and the Resonating Valence Bond wavefunctions to a trimer and SU(3) setting. We demonstrate that…
Charge density wave (CDW) ordering in NbSe3 and the structurally related quasi one-dimensional compounds is reconsidered. Since the modulated ground state is characterized by unstable nano-domains, the structural information obtained from…
We present first principles exploration of 529 Fe$_3$XY$_2$ compounds, where $X$ and $Y$ elements are selected from the $p$-block of the periodic table. Out of the entire set, 31 compounds satisfy all criteria for energetic, dynamic,…
Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of…
The fluid phase diagram of trimer particles composed of one central attractive bead and two repulsive beads was determined as a function of simple geometric parameters using flat-histogram Monte Carlo methods. A variety of self-assembled…
We call \textit{monomer} a B-DNA base pair and study, analytically and numerically, electron or hole oscillations in \textit{monomers}, \textit{dimers} and \textit{trimers}. We employ two Tight Binding (TB) approaches: (I) at the base-pair…
We have studied structure formation in a confined block copolymer melt by means of dynamic density functional theory (DDFT). The confinement is two-dimensional, and the confined geometry is that of a cylindrical nanopore. Although the…
We study the assembling of P3HT chains in vacuo by means of a combination of first principles density functional theory and model potential molecular dynamics. We find that, in the absence of any external constraints, the pi-pi interchain…
We investigate Co nanostructures on Bi$_{2}$Se$_{3}$ by means of scanning tunneling microscopy and spectroscopy [STM/STS], X-ray absorption spectroscopy [XAS], X-ray magnetic dichroism [XMCD] and calculations using the density functional…
The results of fabrication and characterization of atomic structure of nanocrystalline thin layers of Y2O3 in cubic and monoclinic phases is reported. Experimental data demonstrate crystalline ordering in nanocrystalline films with average…
Substitutional tungsten doping of VO$_{\text{2}}$ thin films and its effect on the metal-to-insulator transition are investigated by means of X-ray diffraction, Cs-corrected scanning transmission electron microscope (STEM) and ab-initio…
The dimensionality of the electronic and magnetic structure of a given material is generally predetermined by its crystal structure. Here, using elastic and inelastic neutron scattering combined with magnetization measurements, we find…
Twisted heterostructures of van der Waals materials have received much attention for their many remarkable properties. Here, we present a comprehensive theory of the long-range ordered magnetic phases of twisted bilayer $\alpha$-RuCl$_3$…