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We apply inverse statistical-mechanical methods to find a simple family of optimized isotropic, monotonic pair potentials, under certain constraints, whose ground states for a wide range of pressures is the diamond crystal. These…
Boron doped diamond is extensively studied for its use in tribological and electrochemical applications due to its remarkable physical and chemical properties. However, ambient conditions play a major role to its macroscopically observed…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
In this article we investigated surface of nanocrystals (NC) of uranium dioxide (UO2) using molecular dynamics (MD) under isolated (non-periodic) boundary conditions with the approximation of pair potentials and rigid ions. It is shown that…
Accelerating the oxygen reduction reaction (ORR) is a main subject of electrocatalysis research.A critical step of ORR is the formation of the hydroperoxyl functional group (OOH*) intermediate. In this study, we investigate the influence of…
In$_2$O$_3$-based catalysts have shown high activity and selectivity for CO$_2$ hydrogenation to methanol, however the origin of the high performance of In$_2$O$_3$ is still unclear. To elucidate the initial steps of CO$_2$ hydrogenation…
Electrical properties of metal-semiconductor (M/SC) and metal/oxide/SC structures built with Zr or ZrO\_2 deposited on oxygen-terminated surfaces of (001)-oriented diamond films, comprising a stack of lightly p-doped diamond on a heavily…
The radicals HCO and CH$_3$ on carbon monoxide ice surfaces were simulated using density functional theory. Their binding energy on amorphous CO ice shows broad distributions, with approximative average values of 500 K for HCO and 200 K for…
We present a comprehensive first-principles investigation of carbon self-interstitial defects in diamond, ranging from mono- to hexa-interstitial complexes. By quantum mechanical density functional theory, empowered by interatomic potential…
We have calculated the adsorption energy of carbon monoxide on a monolayer of copper adsorbed on the (111) face of cubic zirconia. We investigate the structural parameters of three phases of bulk zirconia (cubic, tetragonal, and monoclinic)…
The performance of nitrogen vacancy (NV$^{-}$) based magnetic sensors strongly depends on the stability of nitrogen vacancy centers near the diamond surface. The sensitivity of magnetic field detection is diminished as the NV$^{-}$ turns…
We have studied the vibrational properties of CO adsorbed on platinum and platinum-ruthenium surfaces using density-functional perturbation theory within the Perdew-Burke-Ernzerhof generalized-gradient approximation. The calculated C-O…
To achieve atomic-level characterization of the diamond (001) surface, persistent efforts have been made over the past few decades. The motivation behind the pursuit extends beyond investigating surface defects and adsorbates; it also…
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…
Pd(111) has recently been shown to exhibit a propensity to form a sub-nanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of…
We investigate the correlation between surface roughness and corresponding $T_2$ times of nearsurface nitrogen-vacancy centers (~7 nm/ 5 keV implantation energy) in diamond. For this purpose we compare five different polishing techniques,…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
Quantum sensing using optically addressable atomic-scale defects, such as the nitrogen--vacancy (NV) center in diamond, provides new opportunities for sensitive and highly localized characterization of chemical functionality. Notably,…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
Calcium and magnesium carbonates are believed to be the host compounds for most of the oxidized carbon in the Earth's mantle. Here, using evolutionary crystal structure prediction method USPEX, we systematically explore the MgO-CO2 and…