The density functional theory (DFT) computation of electronic structure, total energy and
other properties of materials, is a field in constant progress. In order to stay at the forefront of …

… It was shown by Gonze, Ghosez, and Godby54 that an accurate functional for the
exchange-correlation energy in extended systems should depend on both the density and the …

… For example, whereas the maximum reflectivity for light incident on 001 surface occurs for
wavelengths in the range 65–83 m, it is in the range 68–… m in case of 100 or 010 surfaces. …

… 272 [10] Veithen M, Gonze X and Ghosez Ph 2005 Phys. Rev. B 71 125107 [11] Veithen M,
Gonze X and Ghosez Ph 2004 … 3494 [20] Veithen M and Ghosez Ph 2002 Phys. Rev. B 65 …

… As discussed in section 2.2, the Raman scattering efficiencies can be computed from the
projection of the Raman susceptibility tensors, ai j(m), on the polarization vectors of the …

… = La, Th, Ce, U) and observed a similar strong band associated to the M-dominated mode.
This shows that infrared … 10355 [52] Veithen M and Ghosez Ph 2002 Phys. Rev. B 65 …

… Veithen and Ph. Ghosez … We use the BaTiO3 model Hamiltonian reported by Ghosez et
al.and parametrized at the experimental lattice constants following the scheme of Ref. 17 for …

Using a linear combination of atomic orbitals approach, we report a systematic comparison
of various density functional theory (DFT) and hybrid exchange-correlation functionals for the …

… Selected bond lengths and angles predicted from our calculations are listed in Table 1,
together with the corresponding X-ray data and previous results obtained from density functional …

… mass of the filling atom M should be high since the bare frequency is proportional to 1/√M. …
They observed a similar strong band associated to the M-dominated mode in these com…