Related papers: Structural Disorder and Electronic Structure in Al…
We develop an atomistic, nearest-neighbor sp3s* tight-binding Hamiltonian to investigate the electronic structure of dilute bismide alloys of GaP and GaAs. Using this model we calculate that the incorporation of dilute concentrations of Bi…
In low-dimensional metallic systems, lattice distortion is usually coupled to a density-wave-like electronic instability due to Fermi surface nesting (FSN) and strong electron-phonon coupling. However, the ordering of other electronic…
We have investigated the structural phase transitions of the transition metal oxide perovskites SrTiO$_{3}$, LaAlO$_{3}$ and LaTiO$_{3}$ using the screened hybrid density functional of Heyd, Scuseria and Ernzerhof (HSE06). We show that…
We demonstrate that SrTiO$_3$ can be a platform for observing the bulk odd-frequency superconducting state owing to the multiorbital/multiband nature. We consider a three-orbital tight-binding model for SrTiO$_3$ in the vicinity of a…
(LaNiO3)n/(SrMnO3)2 superlattices were grown using ozone-assisted molecular beam epitaxy. In situ reflection high energy electron diffraction and x-ray scattering has been used to characterize the structural properties of the superlattices,…
SrTiO$_{3}$ undergoes a cubic-to-tetragonal phase transition at 105K. This antiferrodistortive transition is believed to be in competition with incipient ferroelectricity. Substituting strontium by isovalent calcium induces a ferroelectric…
Charge ordering with structural distortion in quasi-two-dimensional organic conductors \theta-(ET)2RbZn(SCN)4 (ET=BEDT-TTF) and \alpha-(ET)2I3 is investigated theoretically. By using the Hartree-Fock approximation for an extended Hubbard…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
The electronic transport properties of a series of LaAlO_3 / SrTiO_3 interfaces were investigated, and a systematic thickness dependence of the sheet resistance and magnetoresistance was found for constant growth conditions. This trend…
Transition metal oxides have generated significant interest for their potential as catalysts for the oxygen evolution reaction (OER) in alkaline environments. Iron and nickel-based perovskite oxides have proven particularly promising, with…
There is intense controversy around the unconventional superconductivity in strontium ruthenate, where the various theoretical and experimental studies suggest diverse and mutually exclusive pairing symmetries. Currently, the investigation…
We perform first principles simulations for the structural, elastic and electronic properties of orthorhombic samarium orthoferrite $SmFeO_3$ within the framework of density functional theory. A number of different density functionals, such…
Atomic-scale precision epitaxy of perovskite oxide superlattices provides unique opportunities for controlling the correlated electronic structures, activating effective control knobs for intriguing functionalities including…
Alpha-Fe2O3 and alpha-Cr2O3 has been mechanical alloyed to prepare Fe1-xCrxO3 oxides for x = 0.2-0.8. Synchrotron X-ray diffraction and Raman spectra have shown inhomogeneous structure of {\alpha}-Fe2O3 and {\alpha}-Cr2O3 phases in…
A Magnetic Cluster Expansion (MCE) model for ternary face-centered cubic Fe-Ni-Cr alloys has been developed using DFT data spanning binary and ternary alloy configurations. Using this MCE model Hamiltonian, we perform Monte Carlo…
Solid-state batteries require electrolytes that sustain high ionic conductivity under the mechanical environment of a functioning cell. Lattice strain, arising from stack pressure, thermal cycling, or lattice mismatch at interfaces, can…
Ab initio calculations are utilized as an input to develop a simple model of polarization in epitaxial short-period CaTiO3/SrTiO3/BaTiO3 superlattices grown on a SrTiO3 substrate. The model is then combined with a genetic algorithm…
The discovery of superconductivity under high pressure with $T_c$ exceeding 80 K in a bilayer nickelate La$_3$Ni$_2$O$_7$ has led to a strong desire to realize similar high $T_c$ phenomena at ambient pressure. As one possible path toward…
The influence of the flexoelectric and rotostriction coupling on the phase diagrams of ferroelastic-quantum paraelectric SrTiO3 films was studied using Landau-Ginzburg-Devonshire (LGD) theory. The phase diagrams in coordinates temperature -…
This study investigated the electronic structure of SrTi$_{1-x}$V$_x$O$_3$ (STVO) thin films, which are solid solutions of strongly correlated transparent conductive oxide (TCO) SrVO$_3$ and oxide semiconductor SrTiO$_3$, using ${in situ}$…