Related papers: First principles modelling of magnesium titanium h…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…
As-grown superconducting thin films of MgB2 were prepared by molecular beam epitaxy (MBE), and studied by X-ray and ultraviolet photoelectron spectroscopy (XPS and UPS). Only films prepared at temperatures between 150 and 320 deg. showed…
Hybrid materials of MXenes (2D carbides and nitrides) and transition-metal oxides (TMOs) have shown great promise in electrical energy storage and 2D heterostructures have been proposed as the next-generation electrode materials to expand…
The synthesis, structure, and elementary magnetic and electronic properties are reported for layered compounds of the type Na3-xMIr2O6 and Na3-xM2IrO6, where M is a transition metal from the 3d series (M=Zn, Cu, Ni, Co, Fe and Mn). The…
Free standing, low strain, single crystals of pure and titanium doped VO$_{2}$ were grown out of an excess of V$_{2}$O$_{5}$ using high temperature solution growth techniques. At $T_{MI} \sim$ 340 K, pure VO$_{2}$ exhibits a clear…
The variation in local atomic structure and chemical bonding of ZrHx (x=0.15, 0.30, 1.16) magnetron sputtered thin films are investigated by Zr K-edge (1s) X-ray absorption near-edge structure and extended X-ray absorption fine structure…
The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare…
A quantum Monte Carlo approach, considering all the corrugation effects, was used to calculate the complete phase diagram of the second $^3$He layer adsorbed on graphite. We found that a first-layer triangular solid was in equilibrium with…
The structure and chemistry of grain boundaries (GBs) are crucial in determining polycrystalline materials' properties. Faceting and solute segregation to minimize the GB energy is a commonly observed phenomenon. In this paper, a deposition…
The ultrafast electronic structures of the charge density wave material 1T-TiSe$_2$ were investigated by high-resolution time- and angle-resolved photoemission spectroscopy. We found that the quasiparticle populations drove ultrafast…
This review paper illustrates the main normal and superconducting state properties of magnesium diboride, a material known since early 1950's, but recently discovered to be superconductive at a remarkably high critical temperature Tc=40K…
Low dimensional spin-1/2 transition metal oxides and oxyhalides continue to be at the forefront of research investigating nonclassical phases such as quantum spin liquids. In this study, we examine the magnetic properties of the oxyhalide…
Following long-standing predictions associated with hydrogen, high-temperature superconductivity has recently been observed in several hydride-based materials. Nevertheless, these high-$T_c$ phases only exist at extremely high pressures,…
A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 solid solutions near its morphotropic phase boundary. The use…
Ni-doped Cd1-xMnxS (x=0.4) thin films were prepared via a cost-effective chemical bath deposition (CBD) method to investigate their suitability for optoelectronic applications. Incorporation of a secondary transition metal such as Ni is…
We report the results of the first-principles calculation on the intermediate compounds of LiBH$_4$. The stability of LiB$_3$H$_8$ and Li$_2$B$_n$H$_n (n=5-12)$ has been examined with the ultrasoft pseudopotential method based on the…
Optical properties of compressed fluid hydrogen in the region where dissociation and metallization is observed are computed by ab-initio methods and compared to recent experimental results. We confirm that above 3000 K both processes are…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
We report on the low-energy electronic structure of Tantalum ditelluride (1$T'$-TaTe$_2$), one of the charge density wave (CDW) materials from the group V transition metal dichalcogenides using angle-resolved photoemission spectroscopy…