PubMed Health⌕ Search

Biomedical subjects

P Blaha

Publications and source records attributed to P Blaha.

At least 19 recordsLinked to original sources
PubMed2005

The nature of the hydrogen bond in the LaNiSnH2 and NdNiSnH hydrides.

The electronic structure of LaNiSn and NdNiSn compounds and their hydrides has been studied by first principles calculations and variable temperature 119Sn Mossbauer spectroscopy and the nature of the hydrogen-metal bond is discussed. The analysis of the electronic density of states (DOS) in both compounds before and after hydrogenation indicates an hybridization of the Sn, Ni, and H orbitals. The partial Sn-p DOS of LaNiSnH2 gives evidence for a lower symmetry of electron density around tin atoms compared to LaNiSn, according to the larger quadrupole splitting in the corresponding Mossbauer spectrum. Theoretical and experimental Mossbauer parameters agree very well for all samples.

Journal Article↗
PubMed2004

Geometric frustration, electronic instabilities, and charge singlets in Y2Nb2O7.

Pyrochlore Y2Nb2O7 is studied with density functional calculations. In the ideal pyrochlore structure, no magnetism is found, consistent with experiments, but the band structure is metallic. The phonon dispersions show unstable modes corresponding to charge instabilities. These frustrated instabilities lead to a metal-insulator transition with the formation of "charge singlets". Partial substitution of Ti for Nb results in moment formation due to the occurrence of Ti3+.

Journal Article↗
PubMed2004

Electronic quasiparticle renormalization on the spin wave energy scale.

High-resolution photoemission data of the (110) iron surface reveal the existence of well-defined metallic surface resonances in good correspondence to band calculations. Close to the Fermi level, their dispersion and momentum broadening display anomalies characteristic of quasiparticle renormalization due to coupling to bosonic excitations. Its energy scale exceeds that of phonons by far, and is in striking coincidence with that of the spin wave spectrum in iron. The self-energy behavior thus gives spectroscopic evidence of a quasiparticle mass enhancement due to electron-magnon coupling.

Journal Article↗
PubMed2004

Metallic "ferroelectricity" in the pyrochlore Cd2Re2O7.

A class of materials known as "ferroelectric metals" was discussed theoretically by Anderson and Blount in 1965 [Phys. Rev. Lett. 14, 217 (1965)]], but to date no examples of this class of materials have been reported. Here we present measurements of the elastic moduli of Cd2Re2O7 through the 200 K cubic-to-tetragonal phase transition. A Landau analysis of the moduli reveals that the transition is consistent with Cd2Re2O7 being classified as a ferroelectric metal in the weaker sense described by Anderson and Blount (loss of a center of symmetry). First-principles calculations of the lattice instabilities indicate that the dominant lattice instability corresponds to a twofold degenerate mode with E(u) symmetry and that motions of the O ions forming the O octahedra dominate the energetics of the transition.

Journal Article↗
PubMed2002

Spectroscopic signatures of spin-charge separation in the quasi-one-dimensional organic conductor TTF-TCNQ.

The electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ is studied by angle-resolved photoelectron spectroscopy (ARPES). The experimental spectra reveal significant discrepancies to band theory. We demonstrate that the measured dispersions can be consistently mapped onto the one-dimensional Hubbard model at finite doping. This interpretation is further supported by a remarkable transfer of spectral weight as a function of temperature. The ARPES data thus show spectroscopic signatures of spin-charge separation on an energy scale of the conduction bandwidth.

Journal Article↗
PubMed2001

Electron-density distribution in stishovite, SiO2: a new high-energy synchrotron-radiation study.

The electron-density distribution of the high-pressure polymorph of SiO2, stishovite [a = 4.177 (1), c = 2.6655 (5) A, space group P4(2)/mnm, Z = 2], has been redetermined by single-crystal diffractometry using synchrotron radiation of 100.42 and 30.99 keV, respectively, in order to obtain essentially absorption- and extinction-free data. Room-temperature diffraction experiments on two samples of irregular shape were carried out on two different diffractometers installed at HASYLAB/DESY, Hamburg, Germany. The structure refinement on the high-energy data converged at R(F) = 0.0047, wR(F) = 0.0038, GoF = 0.78, for a multipole model with neutral atoms and multipole expansions up to seventh order. For each atom, the radial expansion coefficients of the multipole orders (l > 0) were constrained to a common value. The absence of extinction was indicated by a refined correction parameter equalling zero within error limit. The excellent quality of the data is also illustrated by a high-order (HO) refinement (s > 0.7 A(-1)) yielding R(F) = 0.0060, wR(F) = 0.0048, GoF = 0.85. Both static deformation electron-density distribution and structure amplitudes compare well with corresponding results obtained from band-structure calculations using the linearized-augmented-plane-wave (LAPW) method. Ensuing topological analysis of the total model electron density distribution revealed bond critical point properties for the two unique Si--O bonds, indicating a predominantly closed-shell interaction mixed with a significant shared interaction contribution that decreases with increasing interatomic distance. Calculation of atomic basins yielded charges of +3.39 e and -1.69 e for Si and O, respectively, in good agreement with the theoretically calculated values of +3.30 e and -1.65 e. The volumina of the Si and O basins are 2.32 and 10.48 A3, corresponding to spheres with radii of 0.82 and 1.36 A, respectively. The results also conform well with correlations between bond length and bond critical point properties reported in the literature for geometry-optimized hydroxyacid molecules. Estimates of the Si cation electronegativity indicate that the change of Si coordination by oxygen from 4 to 6 is accompanied by an increase of the ionicity of the Si--O bond of about 7%.

Journal Article↗
PubMed2001

High-temperature symmetry breaking in the electronic band structure of the quasi-one-dimensional solid NbSe3.

The electronic band structure of the Peierls compound NbSe3 has been explored for its symmetries with microspot synchrotron photoemission. The Fermi level crossings and deviations from one-dimensional behavior are identified. Density-functional calculations of the Fermi surfaces confirm the nesting conditions relevant for the two phase transitions. The instability along the chains with superstructure periodicity q = 0.44 A(-1) induces a backfolding of the electronic bands, and the Fermi level crossings appear suppressed. This broken symmetry is observed in the fluctuation regime at more than twice the critical temperature, where the correlation length is strongly reduced.

Journal Article↗
PubMed2001

Correlation induced paramagnetic ground state in FeAl.

Experimentally the intermetallic compound FeAl is known to be nonmagnetic, whereas conventional density functional theory calculations within the local density approximation always yield a ferromagnetic ground state with a magnetic moment at the Fe site of about 0.7 mu(B). We show that a correlation correction within the LDA+U scheme yields a nonmagnetic ground state for U>or=3.7 eV using two different implementations. The disappearance of the magnetic ground state occurs since Fe-t(2g) and Fe-e(g) manifolds are affected differently by a common U. For large values of U a magnetic solution reappears as expected for strong correlation.

Journal Article↗
PubMed2001

Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project.

This electron-density study on corundum (alpha-Al2O3) is part of the Multipole Refinement Project supported by the IUCr Commission on Charge, Spin and Momentum Densities. For this purpose, eight different data sets (two experimental and six theoretical) were chosen from which the electron density was derived by multipolar refinement (using the MOLLY program). The two experimental data sets were collected on a conventional CAD4 and at ESRF, ID11 with a CCD detector, respectively. The theoretical data sets consist of static, dynamic, static noisy and dynamic noisy moduli of structure factors calculated at the Hartree-Fock (HF) and density functional theory (DFT) levels. Comparisons of deformation and residual densities show that the multipolar analysis works satisfactorily but also indicate some drawbacks in the refinement. Some solutions and improvements during the refinements are proposed like contraction or expansion of the inner atomic shells or increasing the order of the spherical harmonic expansion.

Journal Article↗
PubMed2001

Static quadrupole moment of the five-quasiparticle k = 35/2 isomer in (179)w studied with the level-mixing spectroscopy method.

The spectroscopic quadrupole moment of the high-spin, high- K five-quasiparticle isomer (K(pi) = 35/2(-), T(1/2) = 750(80) ns, E(i) = 3349 keV) in (179)W has been determined using the level mixing spectroscopy method. A value Q(s) = 4.00(+0.83-1.06)e b was derived, which corresponds to an intrinsic quadrupole moment Q0 = 4.73(+0.98-1.25)e b and to a quadrupole deformation beta(2) = 0.185(+0.038-0.049). These values differ significantly from the deduced ground-state quadrupole moments and are in disagreement with the current theoretical predictions in this mass region.

Journal Article↗
PubMed2000

The orientation-dependent simulation of ELNES

We describe a program that allows the simulation of energy-loss near edge structure (ELNES). As an extension to the WIEN97 package (a full potential linearized augmented plane wave package for calculating crystal properties) [1] it permits to separate different contributions to the inelastic scattering cross section according to the character of the final state, explicitly taking into account projection onto scattering vector and integration over collection and convergence angle. Thus the program facilitates analysis of ELNES under precisely defined experimental conditions, and allows the investigation of anisotropic effects in ELNES from crystal structures. Dipole-allowed as well as dipole-forbidden transitions can be analyzed with this program.

Journal Article↗