Adsorption of H2O, NH3, CO, NO2, and NO on graphene: A first-principles study

Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e. charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed.Comment: 6 pages, 6 figure

The mystery of relationship of mechanics and field in the many-body quantum world

We have revealed three fatal errors incurred from a blind transferring of quantum field methods into the quantum mechanics. This had tragic consequences because it produced crippled model Hamiltonians, unfortunately considered sufficient for a description of solids including superconductors. From there, of course, Fr\"ohlich derived wrong effective Hamiltonian, from which incorrect BCS theory arose. 1) Mechanical and field patterns cannot be mixed. Instead of field methods applied to the mechanical Born-Oppenheimer approximation we have entirely to avoid it and construct an independent and standalone field pattern. This leads to a new form of the Bohr's complementarity on the level of composite systems. 2) We have correctly to deal with the center of gravity, which is under the field pattern "materialized" in the form of new quasipartiles - rotons and translons. This leads to a new type of relativity of internal and external degrees of freedom and one-particle way of bypassing degeneracies (gap formation). 3) The possible symmetry cannot be apriori loaded but has to be aposteriori obtained as a solution of field equations, formulated in a general form without translational or any other symmetry. This leads to an utterly revised view of symmetry breaking in non-adiabatic systems, namely Jahn-Teller effect and superconductivity. These two phenomena are synonyms and share a unique symmetry breaking.Comment: 24 pages, 9 sections; remake of abstract, introduction and conclusion; more physics, less philosoph

First principles investigation of the electronic structure of La2MnNiO6: A room-temperature insulating ferromagnet

Using first principles calculations within DFT based on the full potential APW+lo method, we calculated the electronic and magnetic structures for the ferromagnetic and antiferromagnetic states of La2MnNiO6 and analyzed the site projected density of states and electronic band structures. Our calculations show that the ground state of La2MnNiO6 is ferromagnetic insulating with the magnetization in agreement with Hund's first rule and experimental findings.Comment: 10 pages, 3 figure

Strain-Dependence of Surface Diffusion: Ag on Ag(111) and Pt(111)

Using density-functional theory with the local-density approximation and the generalized gradient approximation we compute the energy barriers for surface diffusion for Ag on Pt(111), Ag on one monolayer of Ag on Pt(111), and Ag on Ag(111). The diffusion barrier for Ag on Ag(111) is found to increase linearly with increasing lattice constant. We also discuss the reconstruction that has been found experimentally when two Ag layers are deposited on Pt(111). Our calculations explain why this strain driven reconstruction occurs only after two Ag layers have been deposited.Comment: 4 pages, 3 figures, Phys. Rev. B 55 (1997), in pres

Variational finite-difference representation of the kinetic energy operator

A potential disadvantage of real-space-grid electronic structure methods is the lack of a variational principle and the concomitant increase of total energy with grid refinement. We show that the origin of this feature is the systematic underestimation of the kinetic energy by the finite difference representation of the Laplacian operator. We present an alternative representation that provides a rigorous upper bound estimate of the true kinetic energy and we illustrate its properties with a harmonic oscillator potential. For a more realistic application, we study the convergence of the total energy of bulk silicon using a real-space-grid density-functional code and employing both the conventional and the alternative representations of the kinetic energy operator.Comment: 3 pages, 3 figures, 1 table. To appear in Phys. Rev. B. Contribution for the 10th anniversary of the eprint serve

Ab initio phonon dispersion curves and interatomic force constants of barium titanate

The phonon dispersion curves of cubic BaTiO_3 have been computed within a first-principles approach and the results compared to the experimental data. The curves obtained are very similar to those reported for KNbO_3 by Yu and Krakauer [Phys. Rev. Lett. 74, 4067 (1995)]. They reveal that correlated atomic displacements along chains are at the origin of the ferroelectric instability. A simplified model illustrates that spontaneous collective displacements will occur when a dozen of aligned atoms are coupled. The longitudinal interatomic force constant between nearest neighbour Ti and O atoms is relatively weak in comparison to that between Ti atoms in adjacent cells. The small coupling between Ti and O displacements seems however necessary to reproduce a ferroelectric instability.Comment: 12 pages, 4 figure

Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis

We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic ``transparent'' convergence, convergence with a priori prediction of errors, to beyond chemical (millihartree) accuracy. The method is ideal for exploration of materials under novel conditions where there is little experience with how traditional methods perform and for the development and use of chemically accurate density functionals, which demand reliable access to such precision.Comment: 4 pages, 3 figures, 4 tables. Submitted to Phys. Rev. Lett. (updated to include GGA

The Structure of the [Zn_In - V_P] Defect Complex in Zn Doped InP

We study the structure, the formation and binding energies and the transfer levels of the zinc-phosphorus vacancy complex [Zn_In - V_P] in Zn doped p-type InP, as a function of the charge, using plane wave ab initio DFT-LDA calculations in a 64 atom supercell. We find a binding energy of 0.39 eV for the complex, which is neutral in p-type material, the 0/-1 transfer level lying 0.50 eV above the valence band edge, all in agreement with recent positron annihilation experiments. This indicates that, whilst the formation of phosphorus vacancies (V_P) may be involved in carrier compensation in heavily Zn doped material, the formation of Zn-vacancy complexes is not. Regarding the structure: for charge states Q=+6 to -4 the Zn atom is in an sp^2 bonded DX position and electrons added/removed go to/come from the remaining dangling bonds on the triangle of In atoms. This reduces the effective vacancy volume monatonically as electrons are added to the complex, also in agreement with experiment. The reduction occurs through a combination of increased In-In bonding and increased Zn-In electrostatic attraction. In addition, for certain charge states we find complex Jahn-Teller behaviour in which up to three different structures, (with the In triangle dimerised, antidimerised or symmetric) are stable and are close to degenerate. We are able to predict and successfully explain the structural behaviour of this complex using a simple tight binding model.Comment: 10 pages text (postscript) plus 8 figures (jpeg). Submitted to Phys. Rev.

Role of Boron p-Electrons and Holes in Superconducting MgB2, and other Diborides: A Fully-Relaxed, Full-Potential Electronic Structure Study

We present the results of fully-relaxed, full-potential electronic structure calculations for the new superconductor MgB2, and BeB2, NaB2, and AlB2, using density-functional-based methods. Our results described in terms of (i) density of states (DOS), (ii) band-structure, and (iii) the DOS and the charge density around the Fermi energy EF, clearly show the importance of B p-band for superconductivity. In particular, we show that around EF, the charge density in MgB2, BeB2 and NaB2 is planar and is associated with the B plane. For BeB2 and NaB2, our results indicate qualitative similarities but significant quantitative differences in their electronic structure due to different lattice constants a and c.Comment: 4 pages, 4 figures, Submitted to Phys Rev. Lett. on March 6, 2001; resubmission on April 2

First Principles Calculation of Elastic Properties of Solid Argon at High Pressures

The density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation (GGA). The result is in good agreement with the experimental result recently obtained with the Brillouin spectroscopy by Shimizu et al. [Phys. Rev. Lett. 86, 4568 (2001)]. The Cauchy condition was found to be strongly violated as in the experimental result, indicating large contribution from non-central many-body force. The present result has made it clear that the standard density functional method with periodic boundary conditions can be successfully applied for calculating elastic properties of rare gas solids at high pressures in contrast to those at low pressures where dispersion forces are important.Comment: 4 pages, 5 figures, submitted to PR