P. E. Van Camp

Electronic structure, dynamics, and quantum structural properties of condensed matter

Download PDF Ebook and Read OnlineElectronic Structure Dynamics And Quantum Structural Properties Of Condensed Matter%0D. Get Electronic Structure Dynamics And Quantum Structural Properties Of Condensed Matter%0D Presents currently this electronic structure dynamics and quantum structural properties of condensed matter%0D as one of your book collection! Yet, it is not in your bookcase collections. Why? This is the book electronic structure dynamics and quantum structural properties of condensed matter%0D that is provided in soft file. You could download and install the soft file of this incredible book electronic structure dynamics and quantum structural properties of condensed matter%0D currently as well as in the web link given. Yeah, various with the other people that seek book electronic structure dynamics and quantum structural properties of condensed matter%0D outside, you could obtain less complicated to position this book. When some individuals still stroll right into the store as well as browse the book electronic structure dynamics and quantum structural properties of condensed matter%0D, you are below only stay on your seat as well as obtain the book electronic structure dynamics and quantum structural properties of condensed matter%0D. electronic structure dynamics and quantum structural properties of condensed matter%0D. Happy reading! This is what we wish to claim to you that like reading so a lot. What about you that claim that reading are only responsibility? Never mind, checking out behavior needs to be begun from some specific reasons. One of them is reading by commitment. As what we really want to supply below, guide qualified electronic structure dynamics and quantum structural properties of condensed matter%0D is not kind of required e-book. You could enjoy this book electronic structure dynamics and quantum structural properties of condensed matter%0D to read. While the other people in the shop, they are not exactly sure to find this electronic structure dynamics and quantum structural properties of condensed matter%0D directly. It could require even more times to go establishment by store. This is why we suppose you this website. We will offer the best method as well as recommendation to obtain the book electronic structure dynamics and quantum structural properties of condensed matter%0D Even this is soft data book, it will certainly be convenience to bring electronic structure dynamics and quantum structural properties of condensed matter%0D any place or save in your home. The difference is that you could not require relocate the book electronic structure dynamics and

Ab initio calculation of phonon spectra

Semiconductors and Insulators.- Dielectric Properties and Lattice Dynamics of Semiconductors.- Ab-initio Calculation of the Lattice Dynamics of Si: Dielectric Screening Theory.- Comments on Computational Methods for Structural Energies of Semiconductors.- A Definitione Calculation of Structure and Lattice Dynamics of GaAs.- Lattice Dynamics of Cuprite (Cu2O).- Metals And Metallic Compounds.- Lattice Vibrations in Simple Metals.- The Thermal Properties of Metallic Sodium near Melt from Molecular Dynamics Calculation.- Phonons in Amorphous Metals.- Phonons and Electron-Phonon Coupling in Metals.- Surfaces.- Acoustic and Optical Surface Phonons.- Greens Function Calculation of Surface Phonons in Ionic Crystals.- Theory of Electron-Phonon Interaction and its Influence on Reconstruction of Semiconductor Surfaces.- Frequencies of Longitudinal Vibrations of a Two-Dimensional Wigner Crystal coupled to Ripplons on the Surface of Liquid Helium.- Author Index.

High pressure structural phase transformation in gallium nitride

Abstract Under normal conditions GaN crystallizes in the wurtzite structure. At high pressure (30–50 GPa) GaN undergoes a structural phase transformation to the rocksalt structure. The total energy of both structures as well as of the zincblende structure is calculated, for different unit cell volumes, using first-principles non-local pseudopotentials. For the wurtzite structure we obtain a = 3.126 A , c = 5.119 A and an internal parameter u = 0.3767. In the rocksalt structure we get a = 4.098 A and the zinchlende lattice constant is found to be a = 4.419 A . At low pressure the wurtzite structure has the lowest energy. At 55.1 GPa there is a phase transformation to the rocksalt structure. No transition to the zincblende structure is observed.

Ground state properties and structural phase transformation of berylliumsulphide

Abstract The electronic structure, the charge density and the total energy of BeS in the rocksalt (B1), cesium chloride (B2), zincblende (B3), wurtzite (B4) nickel arsenide (B81) and iron silicide (B28) structures are studied using first-principles self-consistent localdensity calculations in a large plane wave basis employing soft non-local pseudopotentials. The zincblende structure is the calculated ground state with a = 4.773 A B0 = 101.9 GPa and B′0 = 3.70. The experimental value is a = 4.85 A . The wurtzite structure is energetically very close to the zincblende structure. The difference at the minimal energy in these two structures is only 6.2 meV. At a pressure of 58 GPa we observe a transition to the six-fold coordinated nickelarsenide structure. From that structure on no other transition is found to any of the calculated structures.

Ground-state properties and structural phase transformation of beryllium oxide

The electronic structure, the charge density and the total energy of BeO in the rocksalt (B1), caesium chloride (B2), zincblende (B3), wurtzite (B4), nickel arsenide (f) and iron silicide (B28) structures are studied using first-principles self-consistent local-density calculations in a large plane wave basis employing soft non-local pseudopotentials. Experimentally no transition was observed up to a pressure of 55 GPa. The wurtzite structure is the calculated ground state with a = 2.639 A, c = 4.299 A, c/a = 1.629 and an internal parameter u = 0.377. The experimental values are respectively 2.699 A, 4.373 A, 1.62 and 0.378. The zincblende structure is energetically very close to the wurtzite structure. The difference at the minimal energy between these two structures is only 5.6 meV. At a pressure of 137 GPa we observe a transition to the sixfold-coordinated rocksalt structure. From that structure on, no other transition is found to any of the calculated structures.

First-principles calculation of the conformation and electronic structure of polyparaphenylene

In this article, an all-electron first-principles total energy calculation with Gaussian-type functions for the wave functions, for the exchange correlation potential, and for the charge density has been applied for single chains of polyparaphenylene (PPP). A local-density approximation within a helical band structure approach has been used. The calculated torsional potential shows a minimum at the torsion angle of 34.8°. The internal coordinates were optimized in the equilibrium conformation and are in good agreement with experimental and other theoretical results. The calculated direct band gap is 2.54 eV compared with the experimental result from UPS spectra of 3.4 eV for the gas phase. The band structure strongly depends on the conformation which suggests that the electronic properties can be modified in a wide range through doping or addition of side groups.

Pressure dependent properties of cubic boron nitride

Abstract Results are presented of ground state and electronic properties of BN made with large numbers of plane waves. Several equations of state are compared with each other and with recent experiments. An estimate, based on LDA calculations, is given of the difference of the energy shift between the Γ 15 c and X 1 c points in the lowest conduction band due to the self-energy corrections. It is found that the shift at these points is not the same. The first and second order pressure coefficients have been calculated and are used together with the experimental Γ 15 v to Γ 15 c and to X 1 c band gaps in order to predict a cross-over pressure from indirect to direct band gap of 11.60 Mbar.

Theoretical study of diamond under strong anisotropic stresses

Abstract Calculations are carried out using the first-principles self-consistent local-density theory of the electronic structure, the total energies and the Raman frequency of diamond under hydrostatic, [100]-, [110]- and [111]-uniaxial as well as anisotropic strains. Under hydrostatic conditions the intrinsic band gap has a positive pressure coefficient while under all other conditions this coefficient is negative. Under [100]- uniaxial strain the band gap closure occurs at 285 GPa. The two anisotropic strains investigated lead to metallization pressures of respectively 414 and 740 GPa.

High pressure phase transitions in aluminum phosphide

Abstract The electronic structure, the charge density and the total energy of AlP in the zincblende (B3), rocksalt (B1), nickelarsenide (B81), β-tin (A5) and tungstencarbide (Bh) structures are studied using first-principles self-consistent local-density calculations in a plane wave basis employing soft non-local pseudopotentials. Similar to AlAs upon applying pressure, AlP transforms to the metallic nickelarsenide structure at a calculated pressure of 8.3 GPa, to be compared with a recent experimental value of 9.5±5. GPa. The volume reduction at the transformation is calculated to be 20.5% (experimental value 17.%). The equilibrium lattice constant of the nickelarsenide structure is found to be a = 3.584 A and c = 5.747 A . From this structure no transformation appears to be possible to the rocksalt or tungstencarbide structures but there is a further transition to the β-tin structure at 199.8 GPa.

An LDA calculation of the conformation and electronic structure of polytetrafluoroethylene

Two different local density approximation (X{alpha} and Kohn-Sham exchange and Perdew-Zunger correlation) of the density funcitonal method have been used to calculate structural and electronic properties of six kinds of polyfluoroethylene, including polytetrafluoroethylene (PTFE), poly(1,2-difluorethylene) (PDFE), and others, for several different dihedral angles. For PTFE and PDFE, all the geometric parameters are optimized simultaneously in the stable helical conformation. The position of the minimum and the depth of the potential well are in good agreement with the experimental results. The stable helical conformation are found for PTFE and PDFE. For PDFE a shoulder close to the stable gauche conformation is found in the energy curve. The potential curves of another four kinds of polyfluorethylene are studied in detail close to the planar conformation. The side fluorine atoms strongly affect the conformation and the electronic structure. The band structure of PTFE and PDFE in optimized geometry and the other PFEs in planar zigzag conformation are calculated in good agreement with experimental results.