Contribution of valence s+p type electrons to the high momentum components of the electron-positron momentum density in gold

It is generally believed that the high momentum components (HMCs) of the angular correlation of annihilation radiation or Doppler broadening spectra map the positron annihilation with predominately core electrons, containing only a small fraction coming from localised d+f-type valence electrons. In present work, we study how far the contribution of valence electrons to the HMCs of the electron-positron (e-p) momentum density can be neglected. Calculations are performed for gold within both the independent particles model (IPM) and including the e-p correlation effects non-locally, using the weighted density approximation (WDA). In particular, the HMCs due to valence s+p-type electrons are compared with their core and d+f-type valence counterparts.     

de Haas-van Alphen effect and the Fermi surface of PrNi5

The Fermi surface of PrNi₅ has been studied by the measurements of the de Haas-van Alphen (dHvA) effect at temperatures between 0.3 and in magnetic fields up to 12 T. Two dHvA frequencies have been obtained. The electronic structure of PrNi₅ was calculated using the full potential linearized augmented plane wave method. Five sheets of the Fermi surface and the multiple extremal cross sections were determined. First and second sheet have a hole-like structure. The agreement between theory and experiment is obtained by a small downward shift ( 0.1 eV) of the Fermi energy which is probably due to an underestimation of the role of 4 f electrons. Received 9 May 2000 and Received in final form 20 September 2000     

The Fermi surface of a superconductor: OsB2

Osmium diboride has been known for some time as a low compressibility material and a superhard material. It is suitable for hard coating applications. It is also a superconductor below 2.1 K. Using first‐principles calculations, the author investigated the geometry of its Fermi surface (FS) and calculated the related physical quantities. The theoretical results are used to predict the frequencies of the Shubnikov–de Haas quantum oscillations. Comparison with recent measurements of the magneto‐resistance oscillations in osmium diboride is made.

     

Superconductivity and topological Fermi surface transitions in electron-doped cuprates near optimal doping

We discuss evolution of the Fermi surface (FS) topology with doping in electron-doped cuprates within the framework of a one-band Hubbard Hamiltonian, where antiferromagnetism and superconductivity are assumed to coexist in a uniform phase. In the lightly doped insulator, the FS consists of electron pockets around the (π,0) points. The first change in the FS topology occurs in the optimally doped region when an additional hole pocket appears at the nodal point. The second change in topology takes place in the overdoped regime (∼18%) where antiferromagnetism disappears and a large (π,π)-centered metallic FS is formed. Evidence for these two topological transitions is found in recent Hall effect and penetration depth experiments on Pr_2-xCe_xCuO_4-δ (PCCO) and with a number of spectroscopic measurements on Nd_2-xCe_xCuO_4-δ (NCCO).     

The first-principles studying LaOMnSe: A possible parent compound of superconductor

By the first-principles calculations, we studied the structure, electronic and magnetic properties of LaOMnSe. The band structure and Fermi surface of LaOMnSe are very similar to those of LaOFeAs, where there are three hole-like Fermi surfaces around Γ-point and two electron-like Fermi surfaces around M-point. The hole-like Fermi surfaces will strongly overlap with electron-like Fermi surfaces if they are shifted by the q vector (π,π,0). Such Fermi surfaces nesting will induce magnetic instability and spin density wave (SDW), which is similar to LaOFeAs. Because of so much similarity to LaOFeAs, LaOMnSe is expected to become superconductor with electron or hole doping.     

Spin-resolved NEXAFS from resonant X-ray scattering (RXS): Application to MnO

Resonantly excited metal K core line spectra of NiO, MnO, CuO and other compounds have been investigated at the beamlines X21 (NSLS/BNL), BW1 and W1.1 (HASYLAB/DESY). A novel technique for quantitative resolution of NEXAFS spectra into spin-up and spin-down components has been developed. Since the method employs spin conservation and local spin references, it needs no circularly polarized radiation and no sample magnetization for taking both the RXS and NEXAFS spectra. Hence antiferromagnetic and paramagnetic materials can be investigated as well.By utilizing linear dichroism with angular-dependent measurements on single-crystal samples, additional resolution of NEXAFS spectra is possible with respect to the orbital symmetry. Application of the method to paramagnetic MnO, for the first time, provides new and unambiguous experimental results confirming modern (LSDA+U) calculations. Received: 29 May 2001 / Accepted: 4 July 2001 / Published online: 5 October 2001     

A Cauchois-type X-ray spectrometer for momentum density studies on heavy-element materials

This article describes the new spectrometer setup for high-resolution Compton scattering experiments at BL08W, SPring-8. It employs an X-ray image intensifier (X-II) system as a position sensitive detector (PSD). The installation of the X-II system has improved the data-acquisition efficiency by 20 times compared to the previous quasi-PSD system. Compton profiles of CeRh₃B₂ have been measured with sufficient statistical accuracy, which indicates that the new setup can measure Compton profiles of virtually all materials within a reasonable beamtime.     

Electronic structure of nearly ferromagnetic compound HfZn2

The electronic structure of HfZn₂ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that HfZn₂ shows ferromagnetic instability. Large enhancement of the static susceptibility over its non-interacting value is found due to a peak in the density of states at the Fermi level.     

Electronic structure and magnetism of FeGe2

The electronic band structure of FeGe₂ has been calculated using the self-consistent full potential non-orthogonal local orbital minimum basis scheme based on the density functional theory. In the band structure of FeSn₂, Fe 3d and Sn 5p states play important roles near the Fermi level. Our calculations show that large enhancement of the static susceptibility over its non-interacting value is found due to a peak in the density of states at the Fermi level.     

Electronic structure and magnetic properties of Y4Co3

The electronic structure of Y₄Co₃ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that Y₄Co₃ is very close to ferromagnetic instability. The Fermi surfaces are composed mainly of 3d electrons of Co and 4d electrons of Y.     

First-principles studies on the electronic structure of ScPd3

The electronic structure and magnetic properties of ScPd₃ have been studied based on the density functional theory within the local-density approximation. In the band structure of ScPd₃, Sc 3d and Pd 4d states play dominant roles near the Fermi level. The fixed spin moment calculation indicates that ScPd₃ has a stable paramagnetic (non-magnetic) state.     

Refraction effect of scattered X-ray fluorescence at surface

The angular distribution of X-ray fluorescence shows anisotropic radiation. We proved that the origin of the anisotropic radiation is X-ray refraction by using a scattered X-ray fluorescence model. Utilizing the refraction effect of X-ray fluorescence, we can obtain much information: for example, surface density, chemical condition, surface roughness, and particle diameter of element, as a new tool of studying surfaces and interfaces. We introduce a new X-ray dispersive system utilizing X-ray refraction.     

Plasticity and ab initio characterizations on Fe4N produced on the surface of nanocrystallized 18Ni-maraging steel plasma nitrided at lower temperature

18Ni-maraging steel has been entirely nanocrystallized by a series of processes including solution treatment, hot-rolling deformation, cold-drawn deformation and direct electric heating. The plasma nitriding of nanocrystallized 18Ni-maraging steel was carried out at 410 °C for 3 h and 6 h in a mixture gas of 20% N₂ + 80% H₂ with a pressure of 400 Pa. The surface phase constructions and nitrogen concentration profile in surface layer were analyzed using an X-ray diffractometer (XRD) and the glow discharge spectrometry (GDS), respectively. The results show that an about 2 μm thick compound layer (mono-phase γ′-Fe₄N) can be produced on the top of the surface layer of nanocrystallized 18Ni-maraging steel plasma nitrided at 410 °C for 6 h. The measured hardness value of the nitrided surface is 11.6 GPa. More importantly, the γ′-Fe₄N phase has better plasticity, i.e., its plastic deformation energy calculated from the load-displacement curve obtained by nano-indentation tester is close to that of nanocrystallized 18Ni-maraging steel. Additionally, the mechanical properties of γ′-Fe₄N phase were also characterized by first-principles calculations. The calculated results indicate that the hardness value and the ratio of bulk to shear modulus (B/G) of the γ′-Fe₄N phase are 10.15 GPa and 3.12 (>1.75), respectively. This demonstrates that the γ′-Fe₄N phase has higher hardness and better ductility.     

Engineering of nested Fermi surface and transparent conducting p-type Delafossite CuAlO2: possible lattice instability or transparent superconductivity?

Based on ab initio electronic structure calculation using a super-cell FLAPW method, we propose a new valence control method for the fabrication of low-resistive p-type and transparent conducting oxides of Delafossite CuAlO₂. We propose a Cu-vacancy doping method with decreasing the Cu-vapor pressure and with increasing the oxygen vapor pressure, or, Be- or Mg-acceptor doping method at the Al-site with decreasing the Al-vapor pressure and with increasing the Cu-vapor pressure. The heavily doped p-type CuAlO₂ indicates the two-dimensional nested Fermi surfaces, which originate from the layered O-Cu-O dumbbell. Nested Fermi surfaces may cause possibly a lattice instability or a transparent superconductivity rather than magnetism.     

Characterization of the Fermi surface of the organic superconductor - by measurements of Shubnikov-de Haas and angle-dependent magnetoresistance oscillations and by electronic band-structure calculations

The electronic structure of the quasi two-dimensional (2D) organic superconductor -(ET)₂SF₅CH₂CF₂SO₃ was examined by measuring Shubnikov-de Haas (SdH) and angle-dependent magnetoresistance (AMRO) oscillations and by comparing with electronic band-structure calculations. The SdH oscillation frequencies follow the angular dependence expected for a 2D Fermi surface (FS), and the observed fundamental frequency shows that the 2D FS is 5% of the first Brillouin zone in size. The AMRO data indicate that the shape of the 2D FS is significantly non-circular. The calculated electronic structure has a 2D FS in general agreement with experiment. From the temperature and angular dependence of the SdH amplitude, the cyclotron and band effective masses were estimated to be and ,where g is the conduction electron g factor and the free electron mass. The band effective mass is estimated to be from the calculated electronic band structure. Received: 3 March 1997 / Revised: 5 May 1997 / Received in final form: 5 November 1997 / Accepted: 10 November 1997     

Study of silica aerogel grain surfaces by using a positron age–momentum correlation technique

The effect of heat treatment on silica aerogel has been studied by a positron age–momentum correlation technique and infrared measurement. A difference was observed between the momentum distributions of the electrons on the first layers of the silica aerogel grain surfaces and the electrons in the grains in an as-supplied sample, but not in the sample heat treated at 800 °C. A large change in the S parameter for the momentum distribution of the electrons on the first layer occurs around 200 °C. This change correlates well with that of the infrared spectra, which show oxidation of the methoxyl groups at temperatures above around 200 °C. This correlation reveals that those groups are mainly located on the first layer of the silica grains. Received: 13 November 2000 / Accepted: 23 July 2001 / Published online: 30 October 2001     

Non-uniform doping across the Fermi surface of NbS<Subscript>2</Subscript> intercalates

Magnetic ordering of the first row transition metal intercalates of NbS₂ due to coupling between the conduction electrons and the intercalated ions has been explained in terms of Fermi surface nesting. We use angle-resolved photoelectron spectroscopy to investigate the Fermi surface topology and the valence band structure of the quasi-two-dimensional layer compounds Mn_1/3NbS₂ and Ni_1/3NbS₂. Charge transfer from the intercalant species to the host layer leads to non-uniform, pocket selective doping of the Fermi surface. The implication of our results on the nesting properties are discussed.     

Electronic topological transition in metastable Al-Ge solid solutions

Al-rich Al-Ge solid solutions synthesized under high pressure demonstrate physical properties strikingly different from those of pure Al. In particular, enhanced superconductivity temperature (T_c), anomalies in the phonon spectra and decrease of the Debye temperature have been observed. We show from first-principles, based on calculations of the electronic spectra and Fermi surfaces of Al-Ge substitutional solid solutions, that an electronic topological transition (ETT) takes place in the system. We predict anomalies in transport properties to be revealed experimentally for Al-Ge solid solutions with the Ge concentration ≈10 at.%. The influence of the ETT on the thermodynamic properties of the system is discussed and, in particular, concentration dependence of the Debye temperature is reproduced in good agreement with experiment.     

Resonant fluorescence emission from the Ge and Cu valence band

Received: 16 March 1996     

Magnetic and electronic structures of zinc-blende FeX (X=P,As, Sb) by first principles calculations

Magnetic and electronic structure calculations are carried out for hypothetical zinc-blende (zb) phase of FeX (X=P, As, Sb) by using the full-potential linearized augmented plane wave (FLAPW) method. For zb FeSb, the total energy has been calculated as a function of lattice constant in ferromagnetic (FM) and antiferromagnetic (AFM) states. We found that the ground state of zb FeSb is very stable with respect to compression and expansion of the unit cell. The magnetic moment of zb FeSb in the AFM state is increasing with the lattice constant. The magnetic and electronic structures calculations of FeAs (FeP) are carried out for the lattice constants of GaAs (GaP), InAs (InP), and Si. Our finding shows that AFM is the ground state for all of our calculated zb FeX compounds and do not belong to the class of zb half metallic ferromagnets.