Related papers: Extrinsic doping in group IV hexagonal-diamond typ…
First principles calculations through density functional theory (DFT)+$U$ method were performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO and of cubic, hexagonal, and monoclinic WO$_3$. The…
Surfaces of natural diamonds etched in high-pressure experiments in H2O, CO2 and H2O-NaCl fluids were investigated using Atomic Force Microscopy. Partial dissolution of the crystals produced several types of surface features including the…
Though the effects of metal dopants on the electrostructural transition of rutile VO$_2$ have been studied for many decades, there is still no consensus explanation for the observed trends. A major challenge has been to separate the impact…
Robust control over the carrier type is fundamental for the fabrication of nanocrystal-based optoelectronic devices, such as the p-n homojunction, but effective incorporation of impurities in semiconductor nanocrystals and its…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations…
Density-functional theory based global geometry optimization is employed to systematically scrutinize the possibility of multi-doping of hydrogenated Si clusters in order to achieve high spin states beyond the septet limit of a single-atom…
Density-functional Theory (DFT) approaches have recently been used to judge the topological order of various materials despite its well-known band gap underestimation. Use of the more accurate quasi-particle GW approach reveals here few…
When the electron density of highly crystalline thin films is tuned by chemical doping or ionic liq- uid gating, interesting effects appear including unconventional superconductivity, sizeable spin-orbit coupling, competition with…
Rare-earth nickelates R$^{3+}$Ni$^{3+}$O$_3$ (R=Lu-Pr, Y) show a striking metal-insulator transition in their bulk phase whose temperature can be tuned by the rare-earth radius. These compounds are also the parent phases of the newly…
It has been demonstrated in previous experimental and computational work that doping CeO2 with transition metals is an effective way of tuning its properties. However, each previous study on CeO2 doping has been limited to a single or a few…
We calculate the optical and DC conductivity for half-filled disordered Hubbard model near the Mott metal-insulator transition. As in the clean case, large metallic resistivity is driven by a strong inelastic scattering, and Drude-like peak…
We use the Local Density Approximation in combination with the Dynamical Mean Field Theory to investigate intermediate energy properties of the copper oxides. We identify coherent and incoherent spectral features that results from doping a…
We report hole-doping dependence of the in-plane resistivity \rho_{ab} in a cuprate superconductor La_{2-x}Sr_{x}CuO_{4}, carefully examined using a series of high-quality single crystals. Our detailed measurements find a tendency towards…
The superconducting dome in the Tc versus doping phase diagram, found in cuprates, nickelates, twisted bilayer graphene, and transition metal dichalcogenides, is often considered a signature of unconventional pairing. Identifying the…
The proposal of using the field-effect for doping organic crystals has raised enormous interest. To assess the feasibility of such an approach, we investigate the effect of a strong electric field on the electronic structure of C60…
While unusual normal state properties, such as non-Fermi liquid behavior of the resistivity, are commonly associated with strong quantum fluctuations, evidence for its presence inside the superconducting dome are much scarcer. In this…
We propose an exotic scenario that topological superconductivity can emerge by doping strongly interacting fermionic systems whose spin degrees of freedom form bosonic symmetry protected topological (SPT) state. Specifically, we study a…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…