Related papers: Structural and electronic properties of V$_2$O$_5$…
Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…
Nowadays, designing and searching for materials with multiple functional characteristics are the key to achieving high-performance electronic devices. Among many candidates, two-dimensional multiferroic materials have great potential to be…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
Magnetic van der Waals materials are an important building block to realize spintronic functionalities in heterostructures of two-dimensional (2D) materials. Yet, establishing their magnetic and electronic properties and the…
Janus MoSSe monolayers were recently synthesised by replacing S by Se on one side of MoS$_2$ (or vice versa for MoSe$_2$). Due to the different electronegativity of S and Se these structures carry a finite out-of-plane dipole moment. As we…
Surface termination is known to play an important role in determining the physical properties of materials. It is crucial to know how surface termination affects the metal-insulator transition (MIT) of V$_2$O$_3$ films for both fundamental…
Cubic perovskite-structure ABO$_3$ and A$_{1-x}$A$^{\prime}$$_x$BO$_3$-type oxides have been investigated extensively while their hexagonal-structure versions have received minimal attention, even though they are multiferroic and can form…
Thin films of (1-x)BiFeO<sub>3</sub>-xPbTiO<sub>3</sub> (BF-xPT) with x ~ 0.60 were fabricated on Pt/Si substrates by chemical solution deposition of precursor BF and PT layers alternately in three different multilayer configurations. These…
The experimental observation that vanadate superlattices (LaVO$_3$)$_m$/SrVO$_3$ show ferromagnetism up to room temperature [U.\ L\"uders {\it et al.}, Phys.\ Rev.\ B {\bf 80}, 241102R (2009)] is investigated by means of density functional…
We study the ferroelectric stability and surface structural properties of an oxygen-terminated hexagonal YMnO$_3$ ultra-thin film using density functional theory. Under an open circuit boundary condition, the ferroelectric state with the…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
Van der Waals (vdW) polytypes of broken inversion and mirror symmetries were recently shown to exhibit switchable electric polarization even at the ultimate two-layer thin limit. Their out-of-plane polarization was found to accumulate in a…
An overview is given of recent advances in experimental and theoretical understanding of optical properties of ultra-thin crystal structures (graphene, phosphorene, silicene, MoS2, MoSe2 , WS2 , WSe2 , h-AlN, h-BN, fluorographene,…
Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moir\'e patterns through a relative rotation between two layers. Here we begin a theoretical exploration of…
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…
We have decoupled the intrinsic optical and electrostatic effects arising in monolayer and few-layer molybdenum disulphide from those influenced by the flake-substrate interaction.
Multiferroic BiFeO3 (BFO) thin film exhibiting desired ferroelectric and enhanced magnetic properties was grown on La0.67Sr0.33MnO3 (LSMO) buffered Pt/TiO2/SiO2/Si substrates by off-axis RF magnetic sputtering, where a highly (111)-oriented…
In spite of being highly relevant for the development of a new generation of information storage devices, not many single-phase materials displaying magnetic and ferroelectric orders above room temperature are known. Moreover, these…
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in…