This paper reports the fully-relaxed lattice and electronic structures, vibrational spectra, and
hyperfine coupling constants of the substitutional N s defect in diamond, derived from B3LYP …

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 …

Investigating melting curve of diamond is a challenging task both from experimental and
theoretical points of view. Here we propose a simple method of calculation of the upper limit …

Quantum-mechanical calculations are performed to investigate the structural, electronic, and
infrared (IR) and Raman spectroscopic features of one of the most common radiation …

The work is devoted to the investigation of a paramagnetic germanium-vacancy defect in
diamond using the density functional theory (DFT) cluster method. The structure and …

The six possible VN x H y defects in diamond (a vacancy surrounded by x= 1 to 3 a vacancy
surrounded by x= 1 to 3 nitrogens and y= 1 to 4-x hydrogens) are investigated at the …

The B-center in diamond, which consists of a vacancy whose four first nearest-neighbors are
nitrogen atoms, has been investigated at the quantum-mechanical level with an all-electron …

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 results produced by the cluster and the supercell approaches, when applied to the study
of the vacancy and ⟨ 100 ⟩⟨ 100⟩ split self-interstitial defects in diamond, are critically …

The VH 1 defect in diamond (one hydrogen atom saturating one of the four dangling bonds
of the carbon atoms surrounding a vacancy) is investigated at the quantum mechanical level …