Related papers: Structural and electronic properties of V$_2$O$_5$…
V$_2$O$_5$ is a promising battery electrode material that can intercalate not only Li, but also more abundant alkaline metals such as Na and K, and even multivalent ions such as Al, Ca, Cu, Mg, and Zn. V$_2$O$_5$ exhibits several different…
The rich electronic and band structures of monolayered crystals distinguished from their layered bulk counterparts offer versatile physical/chemical properties and applications.1-5 Their fabrications, particularly the top-down…
Theoretical and experimental studies present that metal halogens in MX$_3$ forms can show very interesting electronic and magnetic properties in their bulk and monolayer phases. Many MX$_3$ materials have layered structures in their bulk…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
Transition metal oxides such as vanadium dioxide (VO$_2$), niobium dioxide (NbO$_2$), and titanium sesquioxide (Ti$_2$O$_3$) are known to undergo a temperature-dependent metal-insulator transition (MIT) in conjunction with a structural…
$V_2O_3$ has long been studied as a prototypical strongly correlated material. The difficulty in obtaining clean, well ordered surfaces, however, hindered the use of surface sensitive techniques to study its electronic structure. Here we…
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…
Strained thin films of charge/orbital ordered (CO/OO) $Nd_{0.5}Ca_{0.5}MnO_3$ (NCMO) with various thickness have grown on (100)-SrTiO$_3$ and (100)-LaAlO$_3$ substrates, by using the Pulsed Laser Deposition (PLD) technique. The thickness of…
Molybdenum disulfide, MoS2, has recently gained considerable attention as a layered material where neighboring layers are only weakly interacting and can easily slide against each other. Therefore, mechanical exfoliation allows the…
By means of ab initio calculations within the density functional theory (DFT) electronic and magnetic properties of BaTiO3/LaMnO3 interface were investigated. An impact of ferroelectric overlayer thickness onto the interface properties was…
We present a first-principles investigation of structural and elastic properties of experimentally observed phases of bulk SrRuO$_3$ - namely orthorhombic, tetragonal, and cubic - by applying density functional theory (DFT) approximations.…
Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…
Dislocations in van der Waals materials are linear defects confined to the interfaces between consecutive stoichiometric monolayers of a bulk layered crystal. Here, we present a mesoscale model for the description of interlayer dislocations…
We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the…
The electronic and magnetic properties of transition metal dichalcogenides are known to be extremely sensitive to their structure. In this paper we study the effect of structure on the electronic and magnetic properties of mono- and bilayer…
The V2O5-MoO3 mixtures offer a whole range of materials where properties can be adjusted by simple modification of experimental parameters, which may be utilized in manufacturing of metamaterials with on-demand properties. The V2O5-MoO3…
We apply density functional theory and the augmented spherical wave method to analyze the electronic structure of V2O3 in the vicinity of an interface to Al2O3. The interface is modeled by a heterostructure setup of alternating vanadate and…
Elastic properties of materials are an important factor in their integration in applications. Chemical vapor deposited (CVD) monolayer semiconductors are proposed as key components in industrial-scale flexible devices and building blocks of…
WO$_3$ is a binary 5d compound which has attracted remarkable attention due to the vast array of structural transitions that it undergoes in its bulk form. In the bulk, a wide range of electronic properties has been demonstrated, including…
Ferroelectric films usually have phase states and physical properties very different from those of bulk ferroelectrics. Here we propose free-standing ferroelectric-elastic multilayers as a bridge between these two material systems. Using a…