Construction of transferable spherically-averaged electron potentials

A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these potentials to construct the potential of a general system. To make contact to the reference system the neutral-sphere radius of each atom is used. The scheme can simplify calculations with partial wave methods in the atomic-sphere or muffin-tin approximation, since potential parameters can be precalculated and then for a general system obtained through simple interpolation formulas. We have applied the scheme to construct electron potentials of phonons, surfaces, and different crystal structures of silicon and aluminum atoms, and found excellent agreement with the self-consistent effective potential. By using an approximate total electron density obtained from a superposition of atom-based densities, the energy zero of the corresponding effective potential can be found and the energy shifts in the mean potential between inequivalent atoms can therefore be directly estimated. This approach is shown to work well for surfaces and phonons of silicon.Comment: 8 pages (3 uuencoded Postscript figures appended), LaTeX, CAMP-090594-

Experimental investigation of the Landau-Pomeranchuk-Migdal effect in low-Z targets

In the CERN NA63 collaboration we have addressed the question of the potential inadequacy of the commonly used Migdal formulation of the Landau-Pomeranchuk-Migdal (LPM) effect by measuring the photon emission by 20 and 178 GeV electrons in the range 100 MeV - 4 GeV, in targets of LowDensityPolyEthylene (LDPE), C, Al, Ti, Fe, Cu, Mo and, as a reference target, Ta. For each target and energy, a comparison between simulated values based on the LPM suppression of incoherent bremsstrahlung is shown, taking multi-photon effects into account. For these targets and energies, we find that Migdal's theoretical formulation is adequate to a precision of better than about 5%, irrespective of the target substance.Comment: 8 pages, 13 figure

Interdependence of magnetism and superconductivity in the borocarbide TmNi2B2C

We have discovered a new antiferromagnetic phase in TmNi2B2C by neutron diffraction. The ordering vector is Q_A = (0.48,0,0) and the phase appears above a critical in-plane magnetic field of 0.9 T. The field was applied in order to test the assumption that the zero-field magnetic structure at Q_F = (0.094,0.094,0) would change into a c-axis ferromagnet if superconductivity were destroyed. We present theoretical calculations which show that two effects are important: A suppression of the ferromagnetic component of the RKKY exchange interaction in the superconducting phase, and a reduction of the superconducting condensation energy due to the periodic modulation of the moments at the wave vector Q_A

Variational study of the antiferromagnetic insulating phase of V2O3 based on Nth order Muffin-Tin-Orbitals

Motivated by recent results of $N$th order muffin-tin orbital (NMTO) implementation of the density functional theory (DFT), we re-examine low-temperature ground-state properties of the anti-ferromagnetic insulating phase of vanadium sesquioxide V$_2$O$_3$. The hopping matrix elements obtained by the NMTO-downfolding procedure differ significantly from those previously obtained in electronic structure calculations and imply that the in-plane hopping integrals are as important as the out-of-plane ones. We use the NMTO hopping matrix elements as input and perform a variational study of the ground state. We show that the formation of stable molecules throughout the crystal is not favorable in this case and that the experimentally observed magnetic structure can still be obtained in the atomic variational regime. However the resulting ground state (two $t_{2g}$ electrons occupying the degenerate $e_g$ doublet) is in contrast with many well established experimental observations. We discuss the implications of this finding in the light of the non-local electronic correlations certainly present in this compound.Comment: 7 pages, 2 figure

Lattice vibrations and structural instability in Cesium near the cubic to tetragonal transition

Under pressure cesium undergoes a transition from a high-pressure fcc phase (Cs-II) to a collapsed fcc phase (Cs-III) near 4.2GPa. At 4.4GPa there follows a transition to the tetragonal Cs-IV phase. In order to investigate the lattice vibrations in the fcc phase and seek a possible dynamical instability of the lattice, the phonon spectra of fcc-Cs at volumes near the III-IV transition are calculated using Savrasov's density functional linear-response LMTO method. Compared with quasiharmonic model calculations including non-central interatomic forces up to second neighbours, at the volume $V/V_0= 0.44$ ($V_0$ is the experimental volume of bcc-Cs with $a_0$=6.048{\AA}), the linear-response calculations show soft intermediate wavelength $T_{[1\bar{1}0]}[{\xi}{\xi}0]$ phonons. Similar softening is also observed for short wavelength $L[\xi\xi\xi]$ and $L[00\xi]$ phonons and intermediate wavelength $L[\xi\xi\xi]$ phonons. The Born-von K\'{a}rm\'{a}n analysis of dispersion curves indicates that the interplanar force constants exhibit oscillating behaviours against plane spacing $n$ and the large softening of intermediate wavelength $T_{[1\bar{1}0]}[{\xi}{\xi}0]$ phonons results from a negative (110)-interplanar force-constant $\Phi_{n=2}$. The frequencies of the $T_{[1\bar{1}0]}[{\xi}{\xi}0]$ phonons with $\xi$ around 1/3 become imaginary and the fcc structure becomes dynamically unstable for volumes below $0.41V_0$. It is suggested that superstructures corresponding to the $\mathbf{q}{\neq}0$ soft mode should be present as a precursor of tetragonal Cs-IV structure.Comment: 12 pages, 5 figure

Orientation-Dependent Transparency of Metallic Interfaces

As devices are reduced in size, interfaces start to dominate electrical transport making it essential to be able to describe reliably how they transmit and reflect electrons. For a number of nearly perfectly lattice-matched materials, we calculate from first-principles the dependence of the interface transparency on the crystal orientation. Quite remarkably, the largest anisotropy is predicted for interfaces between the prototype free-electron materials silver and aluminium for which a massive factor of two difference between (111) and (001) interfaces is found

First-principles scattering matrices for spin-transport

Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin orbitals, scattering matrices are determined by matching the wave-functions at the boundaries between leads which support well-defined scattering states and the scattering region. The calculation scales linearly with the number of principal layers N in the scattering region and as the cube of the number of atoms H in the lateral supercell. For metallic systems for which the required Brillouin zone sampling decreases as H increases, the final scaling goes as H^2*N. In practice, the efficient basis set allows scattering regions for which H^{2}*N ~ 10^6 to be handled. The method is illustrated for Co/Cu multilayers and single interfaces using large lateral supercells (up to 20x20) to model interface disorder. Because the scattering states are explicitly found, ``channel decomposition'' of the interface scattering for clean and disordered interfaces can be performed.Comment: 22 pages, 13 figure

Realistic Tight Binding Model for the Electronic Structure of II-VI Semiconductors

We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and conduction bands. It is shown that a nearest-neighbor $sp^3d^5$ model is fairly sufficient to describe to a large extent the electronic structure of these systems over a wide energy range, obviating the use of any fictitious $s^*$ orbital. The obtained hopping parameters obey the universal scaling law proposed by Harrison, ensuring transferability to other systems. Furthermore, we show that certain subtle features in the bonding of these compounds require the inclusion of anion-anion interactions in addition to the nearest-neighbor cation-anion interactions.Comment: 9 pages, 9 figure