Electronic surface resonances and crystal surface structure

A new method of determination of the lateral structure of crystal surfaces is presented. The method is based on earlier work showing the existence of resonances in the elastic scattering of low-energy electrons at crystal surfaces. The method consists of: (a) Measurement of the surface resonance band structure Ek_∥E, k_∥ respectively denote the electron energy and surface-parallel momentum for which resonances occur) and (b) Interpretation of E(k_∥) to determine the lateral variation of the effective potential acting on electrons at the surface.The surface resonance band structure is measured by a net-current electron reflection method. The measurement method is basically the same as used previously but here its precision is greatly enhanced by the use of digital methods of data handling including a digital filter to remove background due to inelastic and non-resonance elastic scattering. The surface resonance band structure is interpreted by a two-dimensional nearly-free electron scheme. In this scheme the interaction elements are Fourier coefficients of an effective potential which is an average of a pseudopotential with respect to the depth distribution of electron density in a surface resonance — the surface-weighted pseudopotential. Experimental surface resonance band structure for Ni(001), Ni(001) p(2 × 2)O and two different Ni(001) c(2 × 2)O surfaces (one of them with an oxygen-saturated Ni substrate) are presented for E = 1–30 eV and k_∥ running halfway from $\text{}\text{?}$gG towards H? in the surface Brillouin zone for Ni(001). The experimental results are fitted, using the nearly-free electron scheme, to determine the Fourier coefficients of the surface-weighted pseudopotential. Surface potential variations synthesized from the above data are discussed in comparison with the atomic arrangements known from LEED. It is demonstrated that the new method can give a correct picture of the lateral structure of surfaces. It is emphasized that these results are obtained without costly equipment or computations called for by other methods.     

Electron escape effects in photoemission from Ag(001) surfaces

We have observed electron escape effects, separate from excitation probabilities, in photoemission from clean Ag(001) surfaces. By comparison of angle-resolved photoemission data for the (001) surface of silver at several photon energies with a direct transition model based on calculated band structures, we have determined the dispersion $\text{E}\text{(}\text{k}{}_{\mathrm{\perp }}\text{+}\text{k}{}_{\mathrm{\parallel }}\text{)}$ of final states involved in the photoemiss ion process. Observed photoelectrons from Ag(001) are emitted into a single final state band, closely parallelled by the $\text{G}{}_{\mathrm{\parallel }}\text{= 0}$ branch of the nearly-free-electron fcc band structure, even though other final states $\text{(}\text{G}{}_{\mathrm{\parallel }}\text{≠0)}$ are dipole-allowed. This is interpreted as the preferentially strong overlap of only one allowed final state band with states external to the crystal.     

Theory of electron states at random alloy surfaces - surface states on Cu-Ni (111)

We present first principles calculations (based on the KKRCPA) of the angle-resolved photocurrent emitted from the (111) surfaces of single crystals of $\text{Cu}$-Ni random alloys, and compare the results with new experimental data. Surface states close to the Fermi level are observed, even for concentrated alloys, and their behaviour as a function of composition and $\text{k}$_∥ is correlated with features in the bulk spectral density. Calculations for alloys with a non-uniform concentration profile at the surface (surface segregation) are described, and the effect on the surface states is discussed.     

Thermoreflectance of single crystal Gd

Thermoreflectance spectra for E∥c and E⊥c were measured on a Gd single crystal. The thermoconductance spectra, Δσ_∥ and Δσ_t], are very anisotropic. The strong interband edge at about 0.5 eV is shown to arise from a transition to or from the Fermi level for E⊥c. For E∥c additional effects occur.     

Direct photoemission spectroscopy and electronic properties of in situ grown,strained high-Tc and related oxide films

We have optimized laser ablation thin film deposition and transfer procedures within synchrotron vault, specifically to perform angle-integrated and angle-resolved photoemission spectroscopy (ARPES) on high-T_c and related films without cleaving the samples. However, the chain-containing phases like YBCO-123 easily loose surface oxygen and do not exhibit stable Fermi edge, hence are not suitable for ARPES studies. Direct in situ ARPES studies on strained LSCO-214 films show striking strain effects on the electronic structure. The Fermi surface (FS) of LSCO evolves with doping, yet changes even more significantly with strain. The strain changes the FS topology from hole-like to electron-like, and causes band dispersion along k_x and the Fermi level crossing before the Brillouin zone boundary, in sharp contrast to the ‘usual’ flat band remaining ≈30 meV below E_F measured on unstrained samples. The associated reduction of the density of states does not diminish the superconductivity; T_c is enhanced in all our strained samples. Implications for the evolving high-T_c theory and studies of nano-engineered film heterostructures are briefly discussed.     

Angle-resolved photoemission spectra of 2H-NbSe2

Angle-resolved photoemission measurements have been made on the metallic layer compound 2H-NbSe₂. From the results, E vs k_∥ dispersion curves have been obtained along two principal symmetry directions in the Brillouin zone. The experimental energy bands are found to be in good agreement with the results predicted by one-dimensional density of initial states along k_⊥.     

Evolution of the d∥ band across the metal-insulator transition in VO2

We studied the evolution of the electronic structure of VO₂ across the metal-insulator transition. The electronic structure was calculated using the standard TB-LMTO-ASA method. The calculated DOS was compared to previous photoemission and X-ray absorption spectra. The electronic structure is discussed in terms of the usual molecular-orbital scheme. In the metallic phase, the d_∥ band appears at the bottom of the V 3d bands and crosses the Fermi level. In the insulating phase, the d_∥ band is split around 2 eV opening a pseudo band gap at the Fermi level. The largest effect of the splitting appears in the unoccupied part of the d_∥ band. The calculated value of the splitting accounts for 77% of the experimental value, 2.6 eV. The results suggest that electron-lattice interaction seems to be the dominant factor in the splitting of the d_∥ band.     

X-ray diffraction investigation of the thermochromic phase transition in an [NH2(C2H5)2]2CuCl4 crystal

The unit cell parameters of an [NH₂(C₂H₅)₂]₂CuCl₄ crystal are determined using x-ray diffraction analysis, and the thermal expansion coefficients along the principal crystallographic directions are calculated in the temperature range 100–330 K. The behavior of the intensities of the diffraction reflections from the (100), (010), and (001) crystallographic planes is studied in the vicinity of the thermochromic phase transition temperature. The occurrence of a first-order phase transition in the [NH₂(C₂H₅)₂]₂CuCl₄ crystal at T ≈ 324 K is confirmed experimentally.     

The anion and cation effects in the magnetic anisotropy of rare-earth compounds: Charge screening by conduction electrons

The formation of magnetic anisotropy (MA) in rare-earth compounds with transition metals has been analyzed. The screening of the charges creating the crystal field by conduction electrons has been shown to play an important role. The calculations took into account the Friedel charge-density oscillations. The model used for RCo₅ is the point-charge crystal field including nonuniform screening by conduction electrons with an anisotropic Fermi surface. The mechanisms of strong MA due to light-element impurities (hydrogen and nitrogen) are considered. The effective charge of an impurity can heavily depend on its ionic radius and the characteristics of the Fermi surface (in particular, on the Fermi momentum k _F ) of the screening electrons. The screening of the cation and anion charge in hydrides and nitrides based on the R₂Fe₁₇ and RFe₁₁Ti intermetallic compounds is discussed.     

Description of spin reorientation transition in Au/Co/Au sandwich with Co film thickness within a simple phenomenological model of ferromagnetic film

Simple phenomenological model of ferromagnetic film characterized by equal energies of surface anisotropies at two sides of a film (symmetric film) is considered. The model is used to describe a two-step spin reorientation transition (SRT) in Au/Co/Au sandwich with Co film thickness: the SRT from perpendicular to canted noncollinear (CNC) state at N_⊥=6.3 atomic layers and the subsequent SRT from CNC to in-plane state at _N∥=10.05$N_{\parallel }=10.05$ atomic layers. Analytic expressions for the stability criterion of collinear perpendicular and in-plane states of a film are derived with account of discrete location of atomic layers. The dependence of borders that separate regions corresponding to various magnetic states of a film in the (k_B,k_S)-diagram on film thickness N is established. k_S(k_B) is surface (bulk) reduced anisotropy constant. The comparison of theory with experiment related to Au/Co/Au sandwich shows that there is a whole region in the (k_B,k_S)-diagram corresponding to experimentally determined values of threshold film thicknesses N_⊥=6.3 and _N∥=10.05$N_{\parallel }=10.05$. The comparison of this region with similar region determined earlier for a bare Co/Au film within the same model of asymmetric film and characterized by N_⊥=3.5, _N∥=5.5$N_{\parallel }=5.5$ shows that the intersection of these regions is not empty. Hence, both the SRT in Au/Co/Au sandwich and in bare Co/Au film with Co film thickness can be described within the same model using the same magnitudes of model parameters k_S, k_B. Based on this result we conclude that the energy of Neel surface anisotropy at free Co surface is negligible compared to the energy of Co–Au interface anisotropy. It is demonstrated that the destabilization of collinear states in symmetric film leads to occurrence of the ground CNC state and two novel metastable CNC states. These three CNC states exhibit different kinds of symmetry. In case of asymmetric film only ground CNC state occurs on destabilization of collinear states of a film.     

Intrinsic surface state on Be(0 0 0 1)

Using monochromatized synchrotron radiation in the range 24–30 eV, we have recorded angle-resolved photoemission spectra from a clean Be(0 0 0 1) crystal face. A surface state located in a band gap around Γ with an initial state energy of ?2.8 eV in normal emission was found. For k_∥ along the $\text{Γ}$$\text{M}$ line the surface state disperses upwards and passes E_F at about 55% of the distance to the surface Brillouin zone boundary.     

Observation of magnetic breakdown in double quantum wells

We report on our studies of magnetic breakdown (MB) in coupled GaAs/Al_0.3Ga_0.7As double quantum wells (DQWs) subject to crossed magnetic fields. MB is a failure of semiclassical theory that occurs when a magnetic field causes electrons to tunnel across a gap ink-space from one Fermi surface (FS) branch to another. We study MB in a two-branch FS created by subjecting a DQW to an in-plane magnetic field (B_∥). The principal effect ofB_∥is a distortion in the dispersion curve of the system, yielding a FS consisting of two components, a lens-shaped inner orbit and an hour-glass-shaped outer orbit. The perpendicular field (B_⊥) causes Landau level formation and Shubnikov–de Haas (SdH) oscillations for each branch of the FS. At higher perpendicular fields MB occurs and electrons tunnel throughk-space from one FS orbit to the other. MB is observed by noting which peaks are present in the Fourier power spectrum of the magnetoresistance versus 1/B_⊥at constantB_∥. We observe MB in two DQW samples over a range ofB_∥.     

Theoretical study of spin-dependent bremsstrahlung from ferromagnetic Fe(110)

By means of a nonrelativistic one-step model Green function formalism of photoemission, spin-up- and spin-down-induced ultraviolet bremsstrahlung spectra have been calculated for ferromagnetic Fe(110) for several angles of incidence. Comparison with recent experimental data shows good agreement with regard to the existence and E(k_∥) despersion of both minority and majority spin features. Calculation of the corresponding bulk band structures and k_∥-resolved layer-by-layer quasi-particle densities of states permits a physical interpretation: most bremsstrahlung features can be understood in terms of bulk interband transitions, while one is due to surface resonance.     

EPR and optical absorption studies of vanadyl impurity in zinc potassium phosphate hexahydrate single crystal

Electron paramagnetic resonance (EPR) study of VO²⁺ doped zinc potassium phosphate hexahydrate single crystal is carried out. The angular variation of the spectra is studied in the three crystallographic planes. The principal value of spin Hamiltonian parameters g and A and the direction cosines which principal axes make with the crystallographic axes are determined. The observed values are site I: g_∥=1.9664±0.0002, g_⊥=1.9973±0.0002, A_∥=150±2×10⁻⁴, A_⊥=60±2×10⁻⁴ cm⁻¹; site II: g_∥=1.9276±0.0002, g_⊥=1.9921±0.0002, A_∥=155±2×10⁻⁴ and A_⊥=62±2×10⁻⁴ cm⁻¹. By comparison of direction cosines of g from EPR with the direction cosines of different bonds obtained from crystal structure data it is ascertained that the VO²⁺ ion occupies Zn²⁺ substitutional sites. The optical absorption study of the crystal at room temperature is also carried out. The bands observed in the optical absorption spectrum are attributed to d-d transitions. The EPR results together with the optical data are employed to estimate the molecular orbital (MO) coefficients. These MO coefficients (also called bonding coefficients) are further used to discuss the nature of bonding of VO²⁺ ion with different ligands in the crystal.     

Influence of the linear k term on the shape of the isoenergetic surfaces in p-type GaSb,deduced from galvanomagnetic measurements

From transverse or longitudinal magnetoresistance and Hall coefficient measurements performed on three samples cut in a single crystal of p-type GaSb along selected crystallographic directions, we derive six equations involving the geometric parameters of the isoenergetic surfaces. The generally admitted valence band model for GaSb is the nonquadratic model proposed by Lax and Mavroides in the case of Germanium and Silicon. We find that this model cannot account simultaneously for all the galvanomagnetic phenomena observed on p-type GaSb, in particular for the longitudinal magnetoresistance.The existence of a linear k term in the enery expression lifts the degeneracy so that the energy maxima of the valence band are not at k (000). We show then that, at 77°K, the difference between the level of the valence band maxima and the value of the energy at k (000) may be large enough to consider the existence of a multiellipsoidal structure. This structure accounts for all the observed galvanomagentic phenomena.The ellipsoids are found along (100) and (111) directions for light and heavy holes respectively. We calculate the corresponding anisotropy coefficients: K₂=1·66 and K₁=3.     

Ground state energy of spin polarized hard core neutron matter

The expansion of the ground state energy of spin polarized hard core neutron matter in powers of x =k_Fc (k_F = Fermi momentum, c = hardcoreradius) is calculated up to terms ≈x⁸.     

Magnetic phase diagram of MnBr24H2O

The magnetic phase diagram of the monoclinic antiferromagnet MnBr₂4H₂O (obtained from differential magnetization measurements) is presented for temperatures down to T = 0.3 K, and for applied magnetic fields parallel to the crystallographic axes a', b and c. For H∥c an unusual behaviour is observed below T ≈ 0.55 K where the antiferro-paramagnetic boundary apparently splits into three others. It is shown that our critical fields extrapolated to T = 0 are consistent with a recent theory proposed by Becerra and Ferreira.     

Channeling radiation and coherent bremsstrahlung

We show that calculations based on the use of Bloch functions in at least two-dimensions predict both coherent brems-strahlung peaks (k_CB) and channeling radiation peaks (k_CR) in the spectrum of photons emitted by electrons traversing a crystal when moving nearly parallel to a crystal plane; and that furthermore, “sidebands” (e.g., k_CB ± k_CR) are predicted when the electrons move nearly parallel to two intersecting crystal planes.     

57Fe Mössbauer studies in a single crystal of Ni0.83Fe0.17

We have analysed our ⁵⁷Fe Mössbauer spectra in a disordered and ordered single crystal alloy of Ni_0.83Fe_0.17 using short range order parameters introduced by Cowley. The γ-rays are emitted parallel to the 〈110〉 direction. The spectra are computer fitted with a distribution of ⁵⁷Fe fields taking first and second nearest neighbour effects into account. Good agreement with experimental data has been achieved. The temperature dependences of these fields are also examined. The intensity of Δm = 0 transition of the Zeeman spectra at 300 K has been measured for the γ-rays emitted along various crystallographic directions.     

First principles simulations of energy and polarization dependent angle-resolved photoemission spectra of Bi2212

We discuss first-principles simulations of angle-resolved photoemission (ARPES) intensity in Bi2212 where the photoexcitation process is modeled realistically by taking into account the full crystal wavefunctions of the initial and final states in the presence of the surface. Some recent results aimed at understanding the effects of the energy and polarization dependencies of the ARPES matrix element are presented. The nature of the Fermi surface (FS) maps obtained via ARPES by holding the initial state energy fixed at the Fermi energy (E_F) is clarified. The theoretically predicted FS map at 21 eV photon energy displays a remarkable level of agreement with the corresponding ARPES spectrum taken over a large area of the (k_x,k_y) plane. Our analysis shows how the ARPES matrix element can help disentangle closely spaced energy levels and FS sheets and highlight different aspects of the electronic spectrum in complex materials under various experimental conditions.