Related papers: Stability of Oxygenated Groups on Pristine and Def…
Dedicated control of oxygen vacancies is an important route to functionalizing complex oxide films. It is well-known that tensile strain significantly lowers the oxygen vacancy formation energy, whereas compressive strain plays a minor…
Understanding the nature of the interface between a biomaterial implant and the biological fluid is an essential step towards creating improved implant materials. This study examined a diamond-like carbon coating biomaterial, the surface…
By using first-principles approach, the interaction of CO${_2}$ with (001) surfaces of six cubic ABO${_3}$ perovskites (A = Ba, Sr and B = Ti, Zr, Hf) is studied in detail. We show that CO${_2}$ adsorption results in the formation of highly…
Polycrystalline diamond films with systematic change in microstructure that varies from microcrystalline to nanocrystalline structure are synthesized on Si by hot filament chemical vapor deposition. The morphology and structural properties…
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on density functional theory. In the bare surface, dopants segregate…
Electrodes in dye sensitised solar cells (DSSCs) are typically nanocrystalline anatase TiO2 with a majority (101) surface exposed. Generally the sensitising dye employs a carboxylic anchoring moiety through which it adheres to the TiO2…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
Nitrogen vacancy (NV-) color centers in diamond are a prime candidate for use in quantum information devices, owing to their spin-1 ground state, straightforward optical initialization and readout, and long intrinsic coherence times in a…
Diamond is a promising candidate for enhancing the negative-ion surface production in the ion sources for neutral injection in fusion reactors; hence evaluation of its reactivity towards hydrogen plasma is of high importance. High quality…
In most of the realistic ab initio and model calculations which have appeared on the emission of light from Si nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. We investigate…
Vertical diamond Schottky diodes with blocking voltages $V_{\text{BD}} > 2.4 \text{ kV}$ and on-resistances $R_{\text{On}} < 400 \text{ m}\Omega \text{cm}^{2}$ were fabricated on homoepitaxially grown diamond layers with different surface…
Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small…
Nitrogen-vacancy centers in diamond are a promising platform for nanoscale nuclear magnetic resonance sensing. Despite significant progress towards using NV centers to detect and localize nuclear spins down to the single spin level,…
Diamonds melt at temperatures above 4000 K. There are no measurements of the steady-state rate of the reverse process: diamond nucleation from the melt, because experiments are difficult at these extreme temperatures and pressures. Using…
We identify and characterize a new class of fingering instabilities in liquid metals; these instabilities are unexpected due to the large interfacial tension of metals. Electrochemical oxidation lowers the effective interfacial tension of a…
The stability of possible termination structures for the (010) surface of forsterite, $ Mg_2SiO_4 $, is studied using a density functional theory (DFT) based thermodynamic approach. The DFT calculations are used to estimate the surface…
Scalable realizations of quantum network technologies utilizing the nitrogen vacancy center in diamond require creation of optically coherent NV centers in close proximity to a surface for coupling to optical structures. We create single NV…
To understand the crystal structure of n-diamond, a hydrogen-doped (H-doped) diamond model has been investigated using first principles calculations. In particular, hydrogen concentration dependent elastic constants and lattice parameters…
Over the last few years, group IV hexagonal-diamond type crystals have acquired great attention in semiconductor physics thanks to the appearance of novel and very effective growth methods. However, many questions remain unaddressed on…
The dielectric response of surface stabilized ferroelectric liquid crystals with chevron layer structure is studied within low and intermediate frequency ranges, characteristic for collective molecular excitations. By analytically solving…