Related papers: Structural and electronic properties of V$_2$O$_5$…
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,…
To better understand the electronic and chemical properties of wide-gap oxide surfaces at the atomic scale, experimental work has focused on epitaxial films on metal substrates. Recent findings show that these films are considerably thinner…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
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…
In this work, we present a high-throughput first-principles study of elastic properties of bulk and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends on the elastic response with respect to changes in…
Using density functional calculations we have examined the evolution of the electronic structure of SrRuO3 films grown on SrTiO3 substrates as a function of film thickness. At the ultrathin limit of two monolayers (RuO2-terminated surface)…
Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the dominant type of defect in these materials but a fundamental…
A monolayer of ZrO$_{2}$ has recently been grown on the Si(001) surface and shown to have ferroelectric properties, which signifies the realization of the lowest possible thickness in ferroelectric oxides [M. Dogan et al., Nano Lett., 18…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
Orhorhombic $\alpha$-MoO$_3$ is a layered oxide with various applications and with excellent potential to be exfoliated as a 2D ultrathin film or monolayer. In this paper, we present a first-principles computational study of its vibrational…
In the field of atomically thin 2D materials, oxides are relatively unexplored in spite of the large number of layered oxide structures amenable to exfoliation. There is an increasing interest in ultra-thin film oxide nanostructures from…
The latest discovery of ferromagnetism in atomically thin films of semiconductors Cr$_2$Ge$_2$Te$_6$ and CrI$_3$ has unleashed numerous opportunities for fundamental physics of magnetism in two-dimensional (2D) limit and also for…
We study the electronic properties of the heterobilayer of vanadium and iron oxychlorides, VOCl and FeOCl, two layered air stable van der Waals insulating oxides with different types of antiferromagnetic order in bulk: VOCl monolayers are…
Surface and ferroelectric properties of PbTiO$_3$ thin films are investigated using an interatomic potential approach with parameters computed from first-principles calculations. We show that a model developed for the bulk describes…
We report on the large-scale synthesis of highly oriented ultrathin MoO3 layers using a simple and low-cost atmospheric pressure by van der Waals epitaxy growth on muscovite mica substrates. By this method we are able to synthetize high…
Correlated electrons in transition metal oxides (TMOs) exhibit a variety of emergent phases. When TMOs are confined to a single-atomic-layer thickness, experiments so far have shown that they usually lose diverse properties and become…
In this paper we use density functional theory combined with dynamical mean-field theory (DFT+DMFT) to study interface effects between thin films of the correlated metal CaVO$_3$ and the two typical substrate materials SrTiO$_3$ and…
The van der Waals coefficients and the separation dependent retardation functions of the interactions between the atomically thin films of the multi-layered transition metal molybdenum disulfide (MoS$_2$) dichalcogenides with the alkali…
SrRuO$_3$ (SRO) films are known to exhibit insulating behavior as their thickness approaches four unit cells. We employ electron energy$-$loss (EEL) spectroscopy to probe the spatially resolved electronic structures of both insulating and…
We present a first-principles study of electronic and magnetic properties of thin Co films on a BaTiO$_3$(001) single crystal. The crystalline structure of 1, 2, and 3 monolayer thick Co films was determined and served as input for…