350 citations · 743 across the 6 of their papers we have counts for
6 papers
How will quantum computers provide an industrially relevant computational advantage in quantum chemistry?
V. E. Elfving, B. W. Broer, M. Webber +4
Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it…
Dipole-active optical phonons in YTiO_3: ellipsometry study and lattice-dynamics calculations
N. N. Kovaleva, A. V. Boris, L. Capogna +6
The anisotropic complex dielectric response was accurately extracted from spectroscopic ellipsometry measurements at phonon frequencies for the three principal crystallographic dir…
Negative oxygen vacancies in HfO as charge traps in high-k stacks
J. L. Gavartin, D. Munoz Ramo, A. L. Shluger +2
We calculated the optical excitation and thermal ionization energies of oxygen vacancies in m-HfO using atomic basis sets, a non-local density functional and periodic supercell…
The role of nitrogen related defects in high-k dielectric oxides: Density functional studies
J. L. Gavartin, A. S. Foster, G. I. Bersuker +1
Using ab initio density functional total energy and molecular dynamics simulations, we study the effects of various forms of nitrogen post deposition anneal (PDA) on the electric p…
Modelling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals
Jacob L. Gavartin, Peter V. Sushko, Alexander L. Shluger
We discuss the adiabatic self-trapping of small polarons within the density functional theory (DFT). In particular, we carried out plane-wave pseudo-potential calculations of the t…
Lattice Relaxation and Charge-Transfer Optical Transitions Due to Self-Trapped Holes in Non-Stoichiometric LaMnO Crystal
N. N. Kovaleva, J. L. Gavartin, A. L. Shluger +2
We use the Mott-Littleton approach to evaluate polarisation energies in LaMnO lattice associated with holes localized on both Mn cation and O anion. The full (ele…