Linear and nonlinear optical properties of SbSI: First-principle caculation

8th European Conference on Applications of Polar Dielectrics (ECAPD-8) -- SEP 05-08, 2006 -- Metz, FRANCEWOS: 000247346900020Theoretical investigation of linear and non-linear optical constants of SbSI by using abinitio method is made (in paraelectric and ferroelectric phase). Using an improved Kramers-Kronig technique with two confining spectral limits the spectra of optical parameters and linear and nonlinear optical functions were calculated.Ecole Natl Super Arts Metiers, Univ Paul Verlaine, Ecole Super Elect, Ctr Natl Rech Sci, Conseil Reg Lorraine, Conseil Gen Moselle, Commun Agglomerat Metz Metropole, Grp Rech FIFA, Taylor & Francis Grp, Casde

Electronic band structure, optical, dynamical and thermodynamic properties of cesium chloride (CsCl) from first-principles

The geometric structural optimization, electronic band structure, total density of states for valence electrons, density of states for phonons, optical, dynamical, and thermodynamical features of cesium chloride have been investigated by linearized augmented plane wave method using the density functional theory under the generalized gradient approximation. Ground state properties of cesium chloride are studied. The calculated ground state properties are consistent with experimental results. Calculated band structure indicates that the cesium chloride structure has an indirect band gap value of 5.46 eV and is an insulator. From the obtained phonon spectra, the cesium chloride structure is dynamically stable along the various directions in the Brillouin zone. Temperature dependent thermodynamic properties are studied using the harmonic approximation model

Electronic band structure, optical, dynamical and thermodynamic properties of cesium chloride (CsCl) from first-principles

The geometric structural optimization, electronic band structure, total density of states for valence electrons, density of states for phonons, optical, dynamical, and thermodynamical features of cesium chloride have been investigated by linearized augmented plane wave method using the density functional theory under the generalized gradient approximation. Ground state properties of cesium chloride are studied. The calculated ground state properties are consistent with experimental results. Calculated band structure indicates that the cesium chloride structure has an indirect band gap value of 5.46 eV and is an insulator. From the obtained phonon spectra, the cesium chloride structure is dynamically stable along the various directions in the Brillouin zone. Temperature dependent thermodynamic properties are studied using the harmonic approximation model

First-principles study on electronic, optic, elastic, dynamic and thermodynamic properties of RbH compound

We performed first-principles calculations to obtain the electronic, optical, elastic, lattice-dynamical and thermodynamic properties of RbH compound with rock salt structure. The ground-state properties, i.e., the lattice constant and the band gap were investigated using a plane wave pseudopotential method within density functional theory. The calculated lattice constant, bulk modulus, energy band gap and elastic constants are reported and compared with previous theoretical and experimental results. Our calculated results and the previous results which are obtained from literature are in a good agreement. Moreover, real and imaginary parts of complex dielectric function, reflectivity spectrum, absorption, extinction coefficient and loss function as a function of photon energy and refractive index with respect to photon wavelength were calculated. In addition, temperature dependent thermodynamic properties such as Helmholtz free energy, internal energy, entropy and specific heat have been studied

First-principles study on electronic, optic, elastic, dynamic and thermodynamic properties of RbH compound

We performed first-principles calculations to obtain the electronic, optical, elastic, lattice-dynamical and thermodynamic properties of RbH compound with rock salt structure. The ground-state properties, i.e., the lattice constant and the band gap were investigated using a plane wave pseudopotential method within density functional theory. The calculated lattice constant, bulk modulus, energy band gap and elastic constants are reported and compared with previous theoretical and experimental results. Our calculated results and the previous results which are obtained from literature are in a good agreement. Moreover, real and imaginary parts of complex dielectric function, reflectivity spectrum, absorption, extinction coefficient and loss function as a function of photon energy and refractive index with respect to photon wavelength were calculated. In addition, temperature dependent thermodynamic properties such as Helmholtz free energy, internal energy, entropy and specific heat have been studied