DENSITY of statesGREEN'S functionsBRILLOUIN zonesSPECTRAL energy distributionMOMENTUM distributionsAbstractThe spectral and the total density of states are calculated for two-dimensional FeAs-clusters within the framework of the two-orbital model, which is widely used for modeling iron-based superconductors...
Calculation of density of states in a 2D photonic crystal with separable profile of permittivity - art. no. 69010R A. H. Baradaran Ghasemia, S. Khorasani, H. Latifia, A. H. Atabakic, "Calculation of density of states in a 2D photonic crystal with separable profile of permittivity", ...
A direct and exact method for calculating the density of states for systemswith localized potentials is presented. The method is based on explicitinversion of the operator $E-H$. The operator is written in the discretevariable representation of the Hamiltonian, and the Toeplitz property of theasym...
13.A Calculation of energy band of crystal silicon using density functional theory and first-principles晶体Si能带的密度泛函及第一性原理计算 14.Density Functional Theory Study on Energy Band and Density of States of ZnOZnO能带及态密度的密度泛函理论研究 15.Design and DFT Study on Molecular of Singl...
There is a slightly underestimate of only 0.5% from the experimental data, which is due to the thermal expansion effects. To gain further insights into NbRuB, the band structure, total density of states (TDOS) and partial density of Bsstt-aa2tteepssso(tPaftDResuO, aaSnn)ddofNsmNbb,af,...
Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO 2 (110) surfaces has been investigated using static planewave density functional theory (PW D... AV Bandura,JD Kubicki,JO Sofo - 《Journal of Physical Chemistry B》 被引量: 97发表: 2008年 Influence of substrate preparation on th...
We present an efficient method for calculating the orientation-dependent local density of states (ODLDOS) or local density of states (LDOS) in two-dimensional photonic crystals by combining the lattice point group transformation of the vector field and the special point integral with an interpolation...
Thecaldos.pyscript also calculates the temperature-dependent specific heat, Cv, of the material using the density of states. This value can be used to correct our thermal conductivity value that was over-estimated at low temperatures using the equation below. ...
Berry phase and physical responses to external fields, can be predicted while bypassing DFT self-consistent calculations (Fig.1a). To check the reliability of our method, we studied eigen-energy-based quantities (density of states (DOS) or bands) as well as wavefunction-related properties (optica...
H.: An experience with super-linear speedup achieved by parallel computing on a workstation cluster: Parallel calculation of density of states of large ... U Nagashima,S Hyugaji,S Sekiguchi,... - 《Parallel Computing》 被引量: 20发表: 1995年 An experience with super-linear speedup achieved...