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cited By 45; International audience; The finite field approach has been implemented in the periodic ab initio CRYSTAL program and been used for calculating the dielectric constants of crystalline LiF and MgO (FCC structure) and BeO (wurtzite structure). To maintain the periodicity along the applied field direction, a "sawtooth" potential is used in conjunction with a supercell scheme. Supercells four to five times longer than the primitive cell in the direction of the applied field provide well-converged results. The influence of the computational parameters is discussed. An alternative scheme has also been implemented, for inner check, that consists of applying a static electric field to a slab of increasing thickness in the direction orthogonal to the surface; the dielectric response at the center of the slab is shown to converge rapidly to the bulk value evaluated with the sawtooth field. The method is accurate and permits the determination of nonlinear corrections to the dielectric constant. When used in conjunction with the local density approximation (LDA) scheme, it provides for the dielectric constant of the three above-mentioned compounds values close to those recently obtained with a time-dependent density functional theory approach.

cited By 1; International audience; Solid [CuI(piperazine)0.5]∞, characterized by a structure with an infinite double chain of CuI, presents an unexpected dual luminescence. The short copper-copper distances allow the existence of both cluster-centered and 1-D delocalized electronic transitions, as emerged from theoretical calculations. Beyond the more common cluster-centered emission a higher energy band, which differs in lifetime and in temperature dependence, is observed. © The Royal Society of Chemistry 2015.

cited By 48; International audience; We present the results of a first principles study on the ordered Ge 0. 50C 0.50 and Sn 0.50C 0.50 cubic alloys. A linear combination of atomic orbitals approach in the framework of density functional theory is employed for total energy calculations in the zincblende phase. A fitting of the energy surface to the equation of state yields the lattice constant of 4.61 and 5.17 Å and the bulk modulus of 181 and 119 GPa for GeC and SnC, respectively. Analysis of band structure suggests a crossover of the nature of the band gap from indirect to direct in going from SiC to GeC to SnC. Although both alloys predicted to be unstable with respect to their elemental components at zero pressure and temperature, GeC appears to become stable at higher pressure. It appears that both the lattice constant and bulk modulus of the ordered alloys do not follow Végard's linear rule, though the calculated dielectric constant of the cubic alloys is approximately the average of the dielectric constant of their elemental components.

cited By 38; International audience; All electron density functional theory calculations were performed on the ordered Ge0.50Sn0.50 alloy in the zinc-blende phase to study its structural, electronic, and optical properties along with its stability with respect to the elemental components. We employed a linear combination of atomic orbitals approach for calculations in which the Bloch functions were constructed as linear combinations of atom-centered Gaussian orbitals. The calculated results show a relative stability of the GeSn alloy in the zinc-blende phase for which the lattice constant and bulk modulus are predicted to be 6.20 Å and 53 GPa, respectively. Analysis of band structure and density of states shows the cubic-ordered alloy to be a direct-gap semiconductor with a small band gap. The optical properties, such as dielectric constant and plasmon energy of the cubic alloy, appear to be about the average of the respective values in its elemental components. © 1999 American Institute of Physics.