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Local-density Approximation (local-density + approximation)
Selected AbstractsAb-initio simulations of materials using VASP: Density-functional theory and beyondJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 13 2008Jürgen Hafner Abstract During the past decade, computer simulations based on a quantum-mechanical description of the interactions between electrons and between electrons and atomic nuclei have developed an increasingly important impact on solid-state physics and chemistry and on materials science,promoting not only a deeper understanding, but also the possibility to contribute significantly to materials design for future technologies. This development is based on two important columns: (i) The improved description of electronic many-body effects within density-functional theory (DFT) and the upcoming post-DFT methods. (ii) The implementation of the new functionals and many-body techniques within highly efficient, stable, and versatile computer codes, which allow to exploit the potential of modern computer architectures. In this review, I discuss the implementation of various DFT functionals [local-density approximation (LDA), generalized gradient approximation (GGA), meta-GGA, hybrid functional mixing DFT, and exact (Hartree-Fock) exchange] and post-DFT approaches [DFT + U for strong electronic correlations in narrow bands, many-body perturbation theory (GW) for quasiparticle spectra, dynamical correlation effects via the adiabatic-connection fluctuation-dissipation theorem (AC-FDT)] in the Vienna ab initio simulation package VASP. VASP is a plane-wave all-electron code using the projector-augmented wave method to describe the electron-core interaction. The code uses fast iterative techniques for the diagonalization of the DFT Hamiltonian and allows to perform total-energy calculations and structural optimizations for systems with thousands of atoms and ab initio molecular dynamics simulations for ensembles with a few hundred atoms extending over several tens of ps. Applications in many different areas (structure and phase stability, mechanical and dynamical properties, liquids, glasses and quasicrystals, magnetism and magnetic nanostructures, semiconductors and insulators, surfaces, interfaces and thin films, chemical reactions, and catalysis) are reviewed. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008 [source] A theoretical study on the structures and energetics of hypothetical TiM(NCN)3 compounds of the 3d transition metalsJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 11 2005Maxence Launay Abstract Quasi-ternary cyanamides and carbodiimides of general formula AB(NCN)3 with A , B have neither been predicted nor synthesized. Thus, hypothetical compounds of that kind containing 3d transition metals were considered (A = Ti, B = Mn, Fe, Co, Ni, Cu) by means of density-functional calculations on 34 structural models, most of which were derived from chemically related phases. After performing structure optimizations based on the local-density approximation, the relative energetic orderings are rationalized in terms of geometrical factors such as molar volumes and polyhedral connections. Total-energy generalized-gradient calculations evidence that the most stable models are enthalpically favored with respect to the elements. Even at ambient temperatures, the ternary phases are predicted as being thermodynamically stable in terms of their Gibbs free formation energies, especially if energetically competing and low-lying binaries (TiC, TiN) can be excluded by a kinetic reaction control. The best models are characterized by low-spin magnetic transition metals found in octahedral coordination, and the TiN6 and MN6 polyhedra either share faces or edges. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1180,1188, 2005 [source] Ab-initio investigation of structural, electronic and optical properties for three phases of ZnO compoundPHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 9 2007Z. Charifi Abstract The complex density-functional theory (DFT) calculations of structural, electronic and optical properties for the three phases: wurtzite (B4), zincblende (B3) and rocksalt (B1) of ZnO compound have been reported using the full-potential linearized-augmented plane-wave (FP-LAPW) method as implemented in the WIEN2k code. We employed both the local-density approximation (LDA) and the generalized-gradient approximation (GGA), which is based on exchange,correlation energy optimization to calculate the total energy. Also, we have used the Engel,Vosko GGA formalism, which optimizes the corresponding potential for band-structure calculations. The 3d orbitals of the Zn atom were treated as the valence band. The calculated structural properties (equilibrium lattice constant, bulk modulus, etc.) of the wurtzite and rocksalt phases are in good agreement with experiment. The B4 structure of ZnO is found to transform to the B1 structure with a large volume collapse of about 17%. The phase transition pressure obtained by using LDA is about 9.93 in good agreement with the experimental data. B1-ZnO is shown to be an indirect bandgap semiconductor with a bandgap of 1.47 eV, which is significantly smaller than the experimental value (2.45 ± 0.15 eV). While B3 and B1 phases have direct bandgap semiconductors with bandgaps 1.46 and 1.57 eV, respectively. Also, we have presented the results of the effective masses. We present calculations of the frequency-dependent complex dielectric function , (,) and it zero-frequency limit ,1(0). The optical properties of B4 phase show considerable anisotropic between the two components. The reflectivity spectra has been calculated and compared with the available experimental data. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Electronic structure calculations of europium chalcogenides EuS and EuSePHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 6 2007D. Rached Abstract We have performed ab-initio self-consistent calculations on the full-potential linear muffin-tin orbital method with the local-density approximation and local spin-density approximation to investigate the structural and electronic properties of EuS and EuSe in its stable (NaCl-B1) and high-pressure phases. The magnetic phase stability was determined from the total energy calculations for both the nonmagnetic (NM) and magnetic (M) phases. These theoretical calculations clearly indicate that both at ambient and high pressures, the magnetic phase is more stable than the nonmagnetic phase. The transition pressure at which these compounds undergo the structural phase transition from NaCl-B1 to CsCl-B2 phase is calculated. The elastic constants at equilibrium in both NaCl-B1 and CsCl-B2 structures are also determined. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] A theoretical investigation of ZnOxS1,x alloy band structurePHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 5 2007H. Rozale Abstract We report the properties of ordered ZnOxS1,x alloys calculated in various structures (CuAu,I, Cu3Au, Luzonite and Famatinite) using a first-principles total-energy formalism based on the hybrid full-potential augmented plane-wave plus local orbitals (APW + lo) method, within the local-density approximation (LDA). The calculated band gaps of the alloys are direct and range from 0.49 for O-rich to 1.55 eV for S-rich ZnOxS1,x. The non linear variation of the band gap energy is related to the large electronegativity difference between O and S. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Structural, electronic and optical calculations of Cu(In,Ga)Se2 ternary chalcopyritesPHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 11 2004M. Belhadj Abstract In this work, we have investigated the structural, electronic and optical properties of the ternary I,III,VI2 chalcopyrite semiconductors ABX2 (A = Cu, B = In, Ga, X = Se) by means of a first-principles density-functional total-energy calculation with the local-density approximation (LDA), using the all-electron full-potential linear-augmented plane-wave method (FP-LAPW). The equilibrium lattice constants and the bulk moduli (a, c, c/a, u and B0) are compared with other theoretical calculations. The energy gap at ambient pressure is found to be direct and the nature of the gap crucially depends on the manner in which the d electrons of the A atoms are treated. We have also reported the optical properties of two chalcopyrite semiconductors CuInSe2 and CuGaSe2. Results on complex dielectric functions, refractive indices n, extinction coefficients k, and normal-incidence reflectivity R in the two crystals are given and compared with earlier data where available. We analyze in detail the structures of the dielectric function observed in the studied energy region. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Modeling Na clusters in Ar matricesANNALEN DER PHYSIK, Issue 7 2005F. Fehrer Abstract We present a microscopic model for Na clusters embedded in raregas matrices. The valence electrons of the Na cluster are described by time-dependent density-functional theory at the level of the local-density approximation (LDA). Particular attention is paid to the semi-classical picture in terms of Vlasov-LDA. The Na+ ions and Ar atoms are handled as classical particles whereby the Ar atoms carry two degrees of freedom, position and dipole polarization. The interaction between Na+ ions and electrons is mediated through local pseudo-potentials. The coupling to the Ar atoms is described by (long-range) polarization potentials and (short-range) repulsive cores. The ingredients are taken from elsewhere developed standards. A final fine-tuning is performed using the NaAr molecule as benchmark. The model is then applied to embedded systems Na8ArN. By close comparison with quantum-mechanical results, we explore the capability of the Vlasov-LDA to describe such embedded clusters. We show that one can obtain a reasonable description by appropriate adjustments in the fine-tuning phase of the model. [source] | ||||||||||