CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …

Nitrogen-vacancy (NV) color centers in diamonds with narrow optical linewidths are
commonly used as solid-state single-photon sources that emit indistinguishable photons …

The atomic and electronic structures as well as elastic and dielectric properties (including
first simulations of loss tangent, tan δ) of diamond with nitrogen impurities are calculated …

We report calculated energetics (at the GGA, and at the B3LYP, HSE06 hybrid density
functional levels of theory) and electronic properties (B3LYP, HSE06) of Li and N co-doped …

The atomic and electronic structure as well as vibrational and dielectric properties (including
first calculations of loss tangent, tan δ, related with lattice vibrations) of diamond containing …

The local geometry, electronic structure, and vibrational features of three vicinal double
interstitial defects in diamond, ICIC, ICIN, and ININ, are investigated and compared with …

Yellow diamonds from the CH-7 (Chidliak) and the Misery (Ekati Mine) kimberlites in
northern Canada are characterised for their nitrogen characteristics, visible light absorption …

The calculation of the full vibrational spectrum (Infrared or Raman) of very large systems
(say larger than one thousand atoms) is not only very expensive, but also of relatively low …

The lattice structures, electronic characteristics and spectroscopic features of the three
vicinal substitutional, spin zero defects, N sN s (A-centre), B sB s, and B sN s in diamond are …

This study utilises linear-scaling density functional theory (DFT) and develops a new
machine-learning potential for carbon and nitrogen (GAP-CN), based on the carbon …