Electronic properties of orthorhombic LiGaS<Subscript>2</Subscript> and LiGaSe<Subscript>2</Subscript>

We report theoretical calculations of the band structure and density of states for orthorhombic LiGaS₂ (LGS) and LiGaSe₂ (LGSe). These calculations are based on the full potential linear augmented plane wave (FP-LAPW) method within a framework of density functional theory. Our calculations show that these crystals have similar band structures. The valence band maximum (VBM) and the conduction band minimum (CBM) are located at Γ, resulting in a direct energy band gap. The VBM is dominated by S/Se-p and Li-p states, while the CBM is dominated by Ga-s, S/Se-p and small contributions of Li-p and Ga-p. From the partial density of states we find that Li-p hybridizes with Li-s below the Fermi energy (E _F), while Li-s/p hybridizes with Ga-p below and above E _F. Also, we note that S/Se-p hybridizes with Ga-s below and above E _F.     

The In2O3/CdTe interface: A possible contact for thin film solar cells?

Transparent conductive In₂O₃ films were deposited by reactive evaporation of In and analyzed in-situ with photoelectron spectroscopy. The interface formation of In₂O₃ with evaporated CdTe has been investigated using the same technique. A valence band offset ΔE_VB=2.1±0.1 eV is determined, resulting in a negligible conduction band offset. However, In₂O₃ will not provide an Ohmic contact to n-CdTe, due to the Fermi level position at the interface.     

Evolution of the electronic properties of transition metal nanoclusters on graphite surface

The electronic properties of nanoclusters of transition (Ni, Co, Cr) and noble (Au, Cu) metals deposited on the surface of highly oriented pyrolytic graphite (HOPG) are studied using the method of X-ray photoelectron spectroscopy. The laws of variation of a change ΔE _b in the binding energies of core-level electrons in the initial (ΔE _i) and final (ΔE _f) states of atoms in nanoclusters, the intrinsic widths γ of photoelectron lines, and their singularity indices α as functions of the metal cluster size d are determined. A qualitative difference in behavior of the ΔE _i(d) and α(d) values in metals of the two groups (Ni, Cr versus Co, Cu) is found. The values of the final-state energy (ΔE _f < 0) and the line width (Δγ > 0) in the clusters of all metals studied vary in a similar manner. It is shown that a significant contribution to E _i is due to a transfer of the valence-shell electrons at the cluster-substrate interface, which is caused by the contact potential difference. The value of an uncompensated charge per nanocluster is determined as a function of the cluster size and the number of atoms in the cluster. The behavior of ΔE _f(d) is controlled by the Coulomb energy of a charged cluster and by a decrease in the efficiency of electron screening, which is different in the metals studied. The broadening of photoelectron lines is determined by a spread of the cluster sizes and by lower electron screening in the final Fermi system. An asymmetry of the core-level electron spectra of nanoclusters can be explained using notions about the electron-hole pair excitation near the Fermi level. The effect of the structure of the density of electron states in the d band of transition metals on the asymmetry of photoelectron lines is considered and it is concluded that this structure near the Fermi level qualitatively changes with a decrease in the nanocluster size. The obtained results indicate that the behavior of the electron subsystem of clusters of the d-metals in a size range of 2–10 nm under consideration is close to the behavior of a normal Fermi system.     

Photoemission study of electronic structure evolution across the metal-insulator transition of heavily B-doped diamond

We studied the electronic structure evolution of heavily B-doped diamond films across the metal-insulator transition (MIT) using ultraviolet photoemission spectroscopy (UPS). From high-temperature UPS, through which electronic states near the Fermi level (E_F) up to ∼5k_BT can be observed (k_B is the Boltzmann constant and T the temperature), we observed the carrier concentration dependence of spectral shapes near E_F. Using another carrier concentration dependent UPS, we found that the change in energy position of sp-band of the diamond valence band, which corresponds to the shift of E_F, can be explained by the degenerate semiconductor model, indicating that the diamond valence band is responsible for the metallic states for samples with concentrations above MIT. We discuss a possible electronic structure evolution across MIT.     

Spin susceptibility in small Fermi energy systems: effects of nonmagnetic impurities

In small Fermi energy metals, disorder can deeply modify superconducting state properties leading to a strong suppression of the critical temperature T_c. In this paper, we show that also normal state properties can be seriously influenced by disorder when the Fermi energy E _F is sufficiently small. We calculate the normal state spin susceptibility χ for a narrow band electron-phonon coupled metal as a function of the non-magnetic impurity scattering rate . We find that as soon as is comparable to E _F, χ is strongly reduced with respect to its value in the clean limit. The effects of the electron-phonon interaction including the nonadiabatic corrections are discussed. Our results strongly suggest that the recent finding on irradiated MgB₂ samples can be naturally explained in terms of small E _F values associated with the σ-bands of the boron plane, sustaining therefore the hypothesis that MgB₂ is a nonadiabatic metal. Received 31 July 2002 / Received in final form 21 September 2002 Published online 31 December 2002     

Thermoelectric power and ac conductivity of A-type Nd2O3

Measurement of thermoelectric power Θ of pressed pellets of A-type Nd₂O₃ from 550 to 1180K and electrical conductivity (σ) at dc, 50 Hz, 1.542 kHz and 3 kHz at different temperatures is reported. It is concluded that electrical conduction at high temperature (T>600K) in this solid is due to positive large polarons in O²⁻ : 2p (valence) band and negative intermediate polarons in Nd³⁺ : 5d (conduction band). The energy band gap of the solid has been found to be 2.44 eV. At low temperatures, conduction by hopping of charge carriers from one impurity centre to another has been predicted.     

Redistribution of excess space charge in structures based on single-crystal strontium titanate

A band mechanism for transport in single-crystal strontium titanate (STO) is used as a basis for estimating the parameters characterizing the localization and redistribution of space charge in STO for T<100 K. A comparison of the experimental and calculated temperature dependences of the charge carrier concentration yield an estimate for the location of the Fermi level in STO at T=4.2 K with E _F-E _v∼10 meV. The phenomena at metal/STO and YBCO/STO contacts are discussed. Fiz. Tverd. Tela (St. Petersburg) 39, 349–352 (February 1997)     

Effect of random doping on the electronic spectrum in trans-polyacetylene

Random dopants in trans (CH)_x introduce a broad band of gap states which merges with the conduction and valence band edges at a doping concentration n_c of a few percent. This overlap of band and gap states leads to an onset of Pauli susceptibility, since the density of states at the Fermi energy E_F is nonzero for n>n_c. However, E_F lies in a region of localized states until n is considerably greater than n_c and the system remains a semiconductor.     

Spectroscopic determination of the position of the ferm-level in doped amorphous hydrogenated silicon

The variation of the Fermi energy E_F of _a-Si:H with boron or phosphorus doping has been determined by means of photoelectron spectroscopy. The results are shown to be consistent with those obtained from the activation energy of the conductivity. The p-type charge carriers are concentrated in a region 0.3 eV above the spectroscopically determined valence band edge.     

Near EF electronic structure of heavily boron-doped superconducting diamond

We have performed soft X-ray angle-resolved photoemission spectroscopy (SXARPES) of a heavily boron-doped superconducting diamond film (T_c=7.2 K) in order to study the electronic structure near the Fermi level (E_F). Careful determination of measured momentum space that across Γ point in the Brillouin zone (BZ) and increase of an energy resolution provide further spectroscopic evidence that E_F is located at the highly dispersive diamond-like bands, indicating that holes at the top of the diamond-like valence band play an essential role for the conducting properties of the heavily boron-doped superconducting diamond for this boron-doping region (effective carrier concentration of 1.6%). The SXARPES intensities at E_F were also mapped out over BZ to obtain experimental Fermi surface sheets and compared with calculations.     

Thermoelectric power in quasi-two-dimensional systems with scattering of current carriers by phonons

The thermopower α in electron systems with a quasi-two-dimensional energy spectrum is investigated in the relaxation-time tensor approximation. The longitudinal and transverse components of the thermopower are calculated for scattering of the current carriers by different types of phonons. It is shown that the anisotropy of the thermopower in such systems is substantial. The dependence of a on the ratio of the Fermi level ɛ _F to the half-width ɛ ₀ of the one-dimensional conduction band is considered. For scattering by acoustical and nonpolar optical phonons, the thermopower changes sign: α becomes positive for ɛ _F<ɛ ₀. Comparison of the theory with published experimental data demonstrates good qualitative agreement. Fiz. Tverd. Tela (St. Petersburg) 39, 1857–1858 (October 1997)     

d-symmetry superconductivity due to valence bond correlations

It is shown that d-symmetry superconductivity due to valence bond correlations is possible. Valence bond correlations are compatible with antiferromagnetic spin order. In order to explictly construct a homogeneous state with the valence bond structure in the two-dimensional Hubbard model for an arbitrary doping, we have used the variational method based on unitary local transformation. Attraction between holes in the d-channel is due to modulation of hopping by the site population in course of the valence bond formation, and corresponding parameters have been calculated variationally. An important factor for the gap width is the increase in the density of states on the Fermi level due to antiferromagnetic splitting of the band. The gap width and its ratio to the T _c are 2Δ≃0.1t and 2Δ/kT _c≃4.5−4 for U/t≃8. The correspondence between the theoretical phase diagram and experimental data is discussed. The dependence of T _c on the doping δ=|n−1| and the Fermi surface shape are highly sensitive to the weak interaction t′ leading to diagonal hoppings. In the case of t′>0 and p-doping, the peak on the curve of T _c(δ) occurs at the doping δ _opt, when the energy of the flattest part of the lower Hubbard subband crosses the Fermi level at k∼(π,0). In underdoped samples with δ<δ _opt, the anisotropic pseudogap in the normal state corresponds to the energy difference |E(π,0)−μ| between this part of the spectrum and the Fermi level. Zh. éksp. Teor. Fiz. 114, 985–1005 (September 1998)     

Excimer Fluorescence as a Tool for Monitoring Protein Domain Dynamics Applied to Actin Conformation Changes Based on Circulary Polarized Fluorescence Spectroscopy

Fluorescence-detected circular dichroism (FDCD) was introduced into the study of protein conformation changes. Actin was used as a model protein which undergoes dynamic conformation changes as it polymerizes. Actin labeled with N-(1-pyrene)iodoacetamide (PIA) showed monomer fluorescence peak at 386 and 410 nm, and excimer fluorescence peak at around 480 nm. Excimer was formed by PIA-dimers labeled to different sites of amino acid residues. New information concerned with actin structural changes were monitored by fluorescence emission spectra excited with left- and right-circulary polarized light at 355 nm. FDCD intensities were shown as the difference in the fluorescence emission ΔF, where ΔF=(F _L−F _R)/(F _L+F _R) denoting F _L and F _R as emissions obtained by excitation with left- and right-circulary polarized light. When solvent conditions of PIA-actin were changed by addition of NaCl, TFE, or ATP, ΔF showed sensitive responses to these compounds. From the analysis of ΔF _M and ΔF _E which represent the peaks of ΔF at the monomer- and excimer-emission band, the information concerned with the actin intrastructural changes were obtained. This method based on monitoring the excimer fluorescence with FDCD could be used for other proteins to extract finer structural changes that cannot be detected by the normal fluorescence spectroscopy.     

An improved model for band tail states inn-type degenerate semiconductors

Summary Using two screened donor potential energy models and a wave vectork-positionr uncertainty relation, the results of the exponential band tail states, inn-type degenerate semiconductors, obtained in our previous paper, are improved. The second-order cumulant or the correlation functionW (ϱ,E) is expressed as a function of the total donor concentration ϱ and total carrier energyE. Near band edges, the conduction and valence band tails are, respectively, proportional to exp [E/E ₀(ϱ)] and exp [−E/E ₀(ϱ)], whereE ₀(ϱ) is the energy characteristic of the appropriate band tail, in good accordance with those experimentally obtained by Pankove. Far below the conduction band edge, our result of the conduction band tail is proportional to exp [−BE ² exp [A ]], whereA andB are the functions of ϱ, which is reduced to zero more rapidly in comparison with the corresponding result obtained by Halperin and Lax (i.e. exp [−|E| ⁿ , wheren varies between 1/2 and 2). To speed up publication, the authors of this paper have agreed to not receive the proofs for correction.     

Quasiclassical calculation of the fermi level and of the forbidden energy band narrowing in crystal semiconductors with heavy doping

In an effective-mass approximation it is shown that in a heavily doped slightly compensated crystal the narrowing of the band ΔE_g>0 on complete ionization of the impurity is equal to the sum of the exchange interaction ΔE_g ^(exc) of the majority charge carriers and of the energy of the correlation interaction ΔE_g ^(cor) of a nonequilibrium minority charge carrier with a screening cloud of majority ones. When the mean-square fluctuation of the potential energy of an electron (hole) is much higher than the thermal energy, the approximation ΔE_g/E_B=1.3(Na_B ³/v)^0.58+2.7(Na_B ³/v)^0.23 is obtained, where v is the number of equivalent energy minima (valleys) at different values of the quasimomentum of the majority charge carriers, are the Bohr energy and radius; ε is the dielectric permittivity of the crystal lattice; m is the effective mass of the state density in one valley; N is the concentration of the doping impurity. The values of ΔE_g and of the high-energy edge of the interband radiating recombination calculated by the model suggested agree with the data on low-temperature photoluminescence of n-Si, p-Si, p-GaAs, and p-GaSb for 3·10⁻³<Na_B ³<2. Belarusian State University, 4, F. Skorina Ave., Minsk, 220050, Belarus. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 3, pp. 367–373, May–June, 1997.     

First-principles investigation of pressure-induced changes in structural and electronic properties of Y 2C3 superconductor

The structural and electronic properties of Y ₂C₃ superconductor under different external pressures were calculated by employing the first-principles method. This shows that the lattice constants as well as the lengths of C-C dimers decrease with the pressure. Results of band structure calculations indicate that the Fermi level advances to the bonding zone with an increase in pressure; meantime, the valence and conduction bands intersect more deeply with the Fermi level. Moreover, the Fermi level is found to shift from the valley bottom of the density of states (DOS) curve to the shoulder, which means an increase in N(E_F), and therefore the critical temperature, T_c. The calculations verify that the critical temperature is directly related to the electronic structure.     

Comparative photoemission study of the electronic properties of L-CVD SnO2 thin films

In this work we present the results of comparative XPS and PYS studies of electronic properties of the space charge layer of the L-CVD SnO₂ thin films after air exposure and subsequent UHV annealing at 400 °C, with a special emphasis on the interface Fermi level position.From the centre of gravity of binding energy of the main XPS Sn 3d_5/2 line the interface Fermi level position E_F − E_v in the band gap has been determined. It was in a good correlation with the value estimated from the offset of valence band region of the XPS spectrum, as well as from the photoemission yield spectroscopy (PYS) measurements. Moreover, from the valence band region of the XPS spectrum and PYS spectrum two different types of filled electronic band gap states of the L-CVD SnO₂ thin films have been derived, located at 6 and 3 eV with respect to the Fermi level.     

Electronic structure of La2CuO4

The electronic band structure of La₂CuO₄ is performed using self-consistent linear muffin-tin orbital method. The 17 band complex is found to arise mainly from the overlap between Cu-3d and O-2p wavefunctions. The calculated density of states at the Fermi energy (N E _F), the conduction band-width and the electronic specific heat coefficient are given.     

Electronic structure of half-metallic ferromagnet Co<Subscript>2</Subscript>MnSi at high-pressure

In this study, first principles calculation results of the half-metallic ferromagnetic Heusler compound Co₂MnSi are presented. All calculations are based on the spin-polarized generalized gradient approximation (σ-GGA) of the density functional theory and ultrasoft pseudopotentials with plane wave basis. Electronic structure of related compound in cubic L2₁ structure is investigated up to 95 GPa uniform hydrostatic pressure. The half-metal to metal transition was observed around ~70 GPa together with downward shift of the conduction band minimum (CBM) and a linear increase of direct band gap of minority spins at Γ-point with increasing pressure. The electronic density of states of minority spins at Fermi level, which are mainly due to the cobalt atoms, become remarkable with increasing pressure resulting a sharp decrease in spin polarization ratio. It can be stated that the pressure affects minority spin states rather than that of majority spins and lead to a slight reconstruction of minority spin states which lie below the Fermi level. In particular, energy band gap of minority spin states in equilibrium structure is obviously not destroyed, but the Fermi level is shifted outside the gap.     

Galvanomagnetic measurements on n- and p-type α-tin electron-irradiated at 5 K

Galvanomagnetic measurements were obtained for pure and doped n- and p-type α-tin filaments irradiated by 1 MeV electrons at ～ 5 K. Variations in the Hall coefficient for highly degenerate samples were in qualitative agreement with theory. Carrier removal rates are reported; changes in these as a function of the initial position of the Fermi level indicate the presence of donor defect sites near E_F = 0 and acceptor defect sites deeper in the valence band. Isochronal annealing data have been obtained.