One of the outstanding advancements in electronic‐structure density‐functional methods is
the Sankey–Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; …

The atomic geometry and electronic structure of diamond surfaces, both clean and with
various hydrogen and oxygen terminations, have been studied using ab initio density …

We investigate band bending, electron affinity and work function of differently terminated,
doped and oriented diamond surfaces by X-ray and ultraviolet photoelectron spectroscopy …

Empirical tight binding has proven to be very popular in recent years on account of its
computational efficiency and accuracy. However, it has limitations, notably the difficulties …

In this paper, a diamond-silicon (C-Si) interface was constructed on a (1 1 1) diamond
substrate by annealing the SiO 2 gate insulator in a reductive atmosphere. Corresponding …

Hydrogen termination of diamond lowers its ionization energy, driving electron transfer from
the valence band into an adsorbed water layer or to a strong molecular acceptor. This gives …

We present ab-initio local-density functional calculations of the atomic and electronic
structure of the clean and hydrogen-covered one dangling-bond diamond (111) surfaces …

Tribological behavior of Cu is peculiar among soft metal when it rubs on diamond flat in
experiments, and passivating element F and H at Cu/diamond interface can affect …

We investigate the aerobic oxidation of high-pressure, high-temperature nanodiamonds (5–
50 nm dimensions) using a combination of carbon and oxygen K-edge X-ray absorption …

We present an accurate ab initio study of the structure and surface energy of the low-index
(100),(111) and (110) diamond faces, by using the hybrid Hartree–Fock/density functional …