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A combination of Scanning Tunneling Microscopy/Spectroscopy and Density Functional Theory (DFT+U) is used to characterize excess electrons in TiO$_2$ rutile and anatase, two prototypical materials with identical chemical composition but…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
We have investigated different geometries of two dimensional (2D) infinite length Ni nanowires of increasing width using spin density functional theory calculations. Our simulations demonstrate that the parallelogram motif is the most…
Two-dimensional (2D) materials are outstanding platforms for exotic physics and emerging applications by forming interfaces. In order to efficiently take into account the substrate screening in the quasiparticle energies of 2D materials,…
KNi$_2$Se$_2$ exhibits an increase of symmetry on cooling below $T\le50$ K, as observed by Raman spectroscopy and synchrotron x-ray diffraction. X-ray absorption spectroscopy confirms that the symmetry increase is due to changes in…
Ternary transition-metal nitrides with layered crystal structures host anisotropic bonding and reduced dimensionality that may enable unconventional electronic and magnetic behavior. Yet, synthesis of such nitride thin films remains…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
The origin of the observed variability of the gas-phase D/H ratio in the local interstellar medium is still debated, and in particular the role of deuterium depletion onto dust grains. Here we extend the study of the relationship between…
The fundamental properties of infinite-layer rare-earth nickelates (RNiO2) are carefully revisited and compared with those of CaCuO2 and RNiO3 perovskites. Combining first-principles and finite-temperature second-principles calculations, we…
The role of interface states and dielectric mismatch is studied in ultrathin P-doped silicon-on-insulator (SOI) films with thickness of the device layer ($H_{SOI}$) varying from 30 to 8 nm and dopant concentration ($n_{D}$) ranging from…
Epitaxial MnTe films have recently seen a spur of research into their altermagnetic semiconducting properties. However, those properties may be extremely sensitive to structural and chemical modifications. We report a detailed investigation…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…
The strain configuration induced by the lattice mismatch in a core-shell nanowire is calculated analytically, taking into account the crystal anisotropy and the difference in stiffness constants of the two materials. The method is applied…
Extensive inelastic neutron scattering measurements of phonons on a single crystal of CaFe2As2 allowed us to establish a fairly complete picture of phonon dispersions in the main symmetry directions. The phonon spectra were also calculated…
The growth and exfoliation of two-dimensional (2D) materials have led to the creation of edges and novel interfacial states at the juncture between crystals with different composition or phases. These hybrid heterostructures (HSs) can be…
The conditions whereby epitaxy is achieved are commonly believed to be mostly governed by misfit strain. We report on a systematic investigation of growth and interface structure of single crystalline tungsten thin films on two different…
Over low and intermediate strain rates, plasticity in face centered cubic (FCC) metals is governed by the glide of dislocations, which manifest as complex networks that evolve with strain. Considering the elastic anisotropy of FCC metals,…
This work reports on the elastic and electronic properties of the newly discovered superconductor Th2NiC2 (A .Machado, et al., Supercond. Sci. Technol. 25 (2012) 045010) as obtained within ab initio calculations. We found that Th2NiC2 is…
$\mathrm{Ba}\mathrm{Ni}_{2}\mathrm{As}_{2}$, a structural-analogue to the iron-based parent compound $\mathrm{Ba}\mathrm{Fe}_{2}\mathrm{As}_{2}$, offers a unique platform to study the interplay between superconductivity, charge density…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…