Relativistic electronic structure of the Pb (001) surface

The surface electronic band structure of the Pb (001) was calculated using the self-consistent, first-principles linear-augmented-plane-wave method and the norm-conserving pseudopotentiai method. In the nonrelativistic case, forbidden gaps appear above and below the Fermi levelin the bulk projected band structure of lead. An occupied surface state at the point and two surface states in a wide forbidden gap above E_F are found. A characteristic feature of the electronic structure of the Pb (001) surface is the absence of a surface state within the forbidden S-P gap in the vicinity of the point. The inclusion of scalar-relativistic effects leads to the merger of several S-P gaps into one wide gap extending throughout the entire Brillouin zone. At the same time, the occupied state at point extends to point and its energy decreases by 2 eV. New, relatively weak surface states in the direction and unoccupied states in the vicinity of the point appear. An unoccupied surface state is found at the bottom of the forbidden gap at point . Including the contribution of the spinorbit pseudopotentiai leads to the appearance of two-spin orbit gas; however, the surface level structure is practically unchanged (except for the disappearance of the unoccupied surface state of P_z-symmetry at point ).Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 47–53, October, 1991.     

EPR Study of the Vanadium Ions in Mg2SiO4 Crystal

Vanadium-doped forsterite crystal has been studied with X-band electron paramagnetic resonance (EPR) spectroscopy. The sample was grown by the Czochralski technique in an argon atmosphere with 2 vol% of hydrogen. The EPR spectrum of the sample at T = 15 K is predominantly represented by the V⁴⁺ ion signals that possess a characteristic eight-line hyperfine structure and are observed close to g = 2. The observation of the two magnetically nonequivalent centers in the angular dependence in the (ab) crystal plane and one center in the (ac) and (bc) planes, combined with the published optical spectroscopy data, unambiguously show that the V⁴⁺ ions are located at the silicon lattice site. Principal values of the hyperfine A and g-tensor and magnetic axes orientations of the V⁴⁺ centers have been determined. The orientation disorder of the V⁴⁺ centers has been found around the crystalline c axis but not in the (ab) crystal plane. The angular variation of the hyperfine component linewidth is described best with a disorder range of ±3.0°.     

Tensor Green Function for the System of Maxwell's Equations in a Layered Medium

A general method is considered for the construction of the tensor Green function for Maxwell's equations in a layered medium. An efficient algorithm for the evaluation of the tensor Green function is proposed. The properties of various components of the Green tensor are investigated.     

Self-consistent calculation of the electron energy spectrum of aluminum

The local density function approximation is used to construct a fundamental nonlocally soft pseudopotential for aluminum which satisfies the norm conservation condition. This pseudopotential is used to perform a self-consistent calculation of the aluminum electron energy spectrum, which proves to agree well with experimental data. The effect of various pseudopotentials (constructed with norm conservation) on the form of the energy spectrum is studied. It is shown that these various pseudopotentials lead to identical results.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 56–62, September, 1984.     

Electric-field effect in a mixed-valence ion pair Cr3+−Cr2+ in a KZnF3 crystal

The influence of an external axial electric field on the absorption spectrum of a Cr³⁺−Cr²⁺ mixed-valence pair center coupled by the double-exchange mechanism in a KZnF₃ crystal is investigated. It is shown experimentally that the Cr³⁺−Cr²⁺ pair has an electric dipole moment. The migration of an electron is accompanied by local lattice strain. At the minima of the adiabatic potential, the intermediate fluorine atom is displaced from the lattice site. Pis’ma Zh. éksp. Teor. Fiz. 68, No. 2, 147–149 (25 July 1998)     

57Fe Probe Mössbauer Study of Magnetic Phase Transitions in MnP Phosphide

Journal of Experimental and Theoretical Physics - 57Fe Mössbauer studies of Mn0.99557Fe0.005P monophosphide have been performed in a wide temperature range including magnetic transitions at...     

Electron-Stimulated Hydrogen Desorption from Nickel and Palladium

New experimental data are presented on the radiation-stimulated diffusion of hydrogen in metals, in particular, nickel and palladium, under the action of a 30-keV accelerated electron beam. Hydrogen desorption rates from nickel and palladium are determined for thermal and electron beam heating; a substantial shift of the thermal gas-desorption peaks to the low-temperature range is detected upon radiationinduced heating. The presence of an internal hydrogen atmosphere is shown to create favorable conditions for the vibrational-translational exchange (V–T exchange), non-equilibrium redistribution, and desorption of hydrogen from a solid upon irradiation. Accelerated hydrogen migration stimulated by electrons with an energy below the defect-formation threshold is explained at a qualitative level. First-principles calculations of the electronic structure of the metal–hydrogen system reveal that plasmons are also an efficient mechanism for radiation-energy dissipation over the whole crystal.     

Tuning the plasmon energy of palladium-hydrogen systems by varying the hydrogen concentration

First-principles calculations are performed to obtain the dielectric function and loss spectra of bulk PdH(x). Hydrogen concentrations between x = 0 and 1 are considered. The calculated spectra are dominated by a broad peak that redshifts in energy with x. The obtained bulk dielectric function is employed to compute the loss spectra of PdH(x) spherical nanoparticles as a function of x. The dominant plasmon peak in the spherical nanoparticle is lowered in energy with respect to the bulk case. However, the dependence of the resonance energy on the hydrogen concentration is roughly similar to that in bulk.