Search results for "ab initio calculation"
showing 10 items of 68 documents
Synthesis and characterization of indium oxide at high pressures
2018
Introducción: La naturaleza es sorprendente pero a la vez limitada. A mi entender, nada tiene más potencial que aplicar el ingenio humano para modificar lo que nos rodea y crear algo completamente nuevo. La Física de la Materia Condensada es un campo que actualmente está ganando importancia en la Física moderna. En virtud de los éxitos logrados en Física de la Materia Condensada se han producido enormes avances en el campo de la electrónica cuántica, de los semiconductores y de la ciencia de materiales, teniendo como resultado numerosas aplicaciones tecnológicas que han cambiado nuestras vidas drásticamente en los últimos 50 años. Una de las ramas de la Física de la Materia Condensada es el…
Radiation effects on silica-based preforms and optical fibers-II: Coupling ab initio simulations and experiments
2008
International audience; Abstract—Experimental characterization through electron paramagnetic resonance (EPR) and confocal luminescence microscopy (CML) of a Ge-doped glass (preform and fiber) reveals the generation of several point defects by 10 keV X-ray radiation-induced attenuation: GeE', Ge(1), Ge(2), and Ge-ODC. The generation mechanisms of Ge-ODC and charged defects like GeE' centers are studied through ab initio simulation. Our calculations used a 108 atom supercell with a glass composition comparable to the Ge-doped core or to the pure-silica cladding of the canonical sample. The large size of our cell allows us to study the influence of the local environment surrounding the X-ODC d…
Theoretical study of the effect of substituent and backbone conformation on the electronic properties of symmetrically substituted poly(di‐n‐alkylsil…
1994
We present the results of ab initio 3‐21G∗ geometry optimizations and valence effective Hamiltonian (VEH) band structure calculations aimed at determining the evolution of the geometric and electronic (ionization potential, electron affinities, and band gaps) properties of all‐trans poly(dimethylsilane), poly(diethylsilane), poly(di‐n‐propylsilane), and poly(di‐n‐butylsilane) when increasing the size of the alkyl group. In the latter polymer, we have also studied the 7/3 conformation, in order to analyze the effect of the backbone conformation on the geometric and electronic structure. The VEH ionization potentials of all‐trans poly(di‐n‐alkylsilanes) are almost equal, and as experimental p…
Effect of electron correlation corrections on phase competition in Ag film on MgO substrate
2002
Abstract The effect of electron correlation corrections in the novel theory predicting the growth mode of a thin metallic film on an insulating substrate has been studied. We discuss the influence of the substrate slab thickness on the energies of formation for several two-dimensional phases, which, in principle, may form in Ag layer on (0 0 1) MgO substrate. We analyze also the sensitivity of the key energy parameter––Fourier transform of the mixing potential V (0) to the choice of correlation functionals.
High-pressure polymorphs of TbVO4: A Raman and ab initio study
2013
Raman measurements on TbVO4 show the occurrence of three pressure-induced phase transitions. The first one, an irreversible transition from the zircon to the scheelite structure, occurs beyond 6.7 GPa. In addition, two reversible transformations take place at 26.7 and 34.4 GPa. The last transition was never reported before. The experimental findings are supported by structural and lattice-dynamics calculations that helped us to identify the post-scheelite phase as a monoclinic fergusonite structure. According to the calculations, the third transition involves a symmetry increase. An orthorhombic structure is proposed for the phase found above 34.4 GPa. The results have been compared with pr…
Negative pressures in CaWO4 nanocrystals
2009
Tetragonal scheelite-type CaWO4 nanocrystals recently prepared by a hydrothermal method show an enhancement of its structural symmetry with the decrease in nanocrystal size. The analysis of the volume dependence of the structural parameters in CaWO4 nanocrystals with the help of ab initio total-energy calculations shows that the enhancement of the symmetry in the scheelite-type nanocrystals is a consequence of the negative pressure exerted on the nanocrystals; i.e., the nanocrystals are under tension. Besides, the behavior of the structural parameters in CaWO4 nanocrystals for sizes below 10 nm suggests an onset of a scheelite-to-zircon phase transformation in good agreement with the predic…
High-pressure lattice-dynamics of NdVO4
2017
High-pressure Raman-scattering measurements and ab initio calculations on NdVO4 have been carried out up to 30 GPa. Our combined experimental and theoretical study confirms that beyond 5.9 GPa NdVO4 undergoes an irreversible zircon to monazite transition. The coexistence of zircon and monazite phases is experimentally observed up to ~8 GPa (which agrees with the theoretical transition pressure), stabilizing the monazite phase as a single phase around 10 GPa. Calculations additionally predict the existence of a second high-pressure phase transition at 12.4 GPa. This reversible phase transition has been experimentally observed beyond 18.1 GPa and remains stable up to 30 GPa. The post-monazite…
Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches
2009
To simulate the perfect single-walled boron nitride nanotubes and nanoarches with armchair- and zigzag-type chiralities and uniform diameter of � 5 nm, we have constructed their one-dimensional (1D) periodic models. In this study, we have compared the calculated properties of nanotubes with those for both hexagonal and cubic phases of bulk: bond lengths, binding energies per B–N bond, effective atomic charges as well as parameters of total and projected one-electron densities of states. For both phases of BN bulk, we have additionally verified their lattice constants. In the density functional theory (DFT), calculations performed using formalism of the localized Gaussian-type atomic functio…
A combined theoretical and experimental determination of the electronic spectrum of acetone
1996
A combined ab initio and experimental investigation has been performed of the main features of the electronic spectrum of acetone. Vertical transition energies have been calculated from the ground to the ny→π∗, π→π∗, σ→π∗, and the n=3 Rydberg states. In addition, the 1A1 energy surfaces have been studied as functions of the CO bond length. The 1A1 3p and 3d states were found to be heavily perturbed by the π→π∗ state. Resonant multiphoton ionization and polarization‐selected photoacoustic spectra of acetone have been measured and observed transitions were assigned on internal criteria. The calculated vertical transition energies to the ny→π∗ and all Rydberg states were found to be in agreeme…
Ab initio study on the low-lying excited states of retinal
1997
Ab initio results for the electronic spectrum of all-trans-retinal and its truncated model 3-methyl-all-trans (10-s-cis)-2,4,6,8,10-undecapentaen-1-al are presented. The study includes geometry determination of the ground state. Vertical excitation energies have been computed using multiconfigurational second-order perturbation theory through the CASPT2 formalism. The lowest singlet excited state in gas phase is predicted to be of nπ∗ character. The lowest triplet state corresponds, however, to a ππ∗ state. The most intense feature of the spectrum is due to the strongly dipole-allowed ππ∗ transition, in accordance with the observed maximum in the one-photon spectra. The vertical excitation …