Band Offsets at the Si/SiO2_2 Interface from Many-Body Perturbation Theory

We use many-body perturbation theory, the state-of-the-art method for band gap calculations, to compute the band offsets at the Si/SiO$_2$ interface. We examine the adequacy of the usual approximations in this context. We show that (i) the separate treatment of band-structure and potential lineup contributions, the latter being evaluated within density-functional theory, is justified, (ii) most plasmon-pole models lead to inaccuracies in the absolute quasiparticle corrections, (iii) vertex corrections can be neglected, (iv) eigenenergy self-consistency is adequate. Our theoretical offsets agree with the experimental ones within 0.3 eV

Electronic structure and Jahn-Teller effect in GaN:Mn and ZnS:Cr

We present an ab-initio and analytical study of the Jahn-Teller effect in two diluted magnetic semiconductors (DMS) with d4 impurities, namely Mn-doped GaN and Cr-doped ZnS. We show that only the combined treatment of Jahn-Teller distortion and strong electron correlation in the 3d shell may lead to the correct insulating electronic structure. Using the LSDA+U approach we obtain the Jahn-Teller energy gain in reasonable agreement with the available experimental data. The ab-initio results are completed by a more phenomenological ligand field theory.Comment: 15 pages, 5 figure

Recent high-magnetic-field studies of unusual groundstates in quasi-two-dimensional crystalline organic metals and superconductors

After a brief introduction to crystalline organic superconductors and metals, we shall describe two recently-observed exotic phases that occur only in high magnetic fields. The first involves measurements of the non-linear electrical resistance of single crystals of the charge-density-wave (CDW) system (Per)$_2$Au(mnt)$_2$ in static magnetic fields of up to 45 T and temperatures as low as 25 mK. The presence of a fully gapped CDW state with typical CDW electrodynamics at fields higher that the Pauli paramagnetic limit of 34 T suggests the existence of a modulated CDW phase analogous to the Fulde-Ferrell-Larkin-Ovchinnikov state. Secondly, measurements of the Hall potential of single crystals of $\alpha$-(BEDT-TTF)$_2$KHg(SCN)$_4$, made using a variant of the Corbino geometry in quasistatic magnetic fields, show persistent current effects that are similar to those observed in conventional superconductors. The longevity of the currents, large Hall angle, flux quantization and confinement of the reactive component of the Hall potential to the edge of the sample are all consistent with the realization of a new state of matter in CDW systems with significant orbital quantization effects in strong magnetic fields.Comment: SNS 2004 Conference presentatio

Landau quantization effects in the charge-density-wave system (Per)2M_2M(mnt)2_2 (where M=M=Au and Pt)

A finite transfer integral $t_a$ orthogonal to the conducting chains of a highly one-dimensional metal gives rise to empty and filled bands that simulate an indirect-gap semiconductor upon formation of a commensurate charge-density-wave (CDW). In contrast to semiconductors such as Ge and Si with bandgaps $\sim 1$ eV, the CDW system possesses an indirect gap with a greatly reduced energy scale, enabling moderate laboratory magnetic fields to have a major effect. The consequent variation of the thermodynamic gap with magnetic field due to Zeeman splitting and Landau quantization enables the electronic bandstructure parameters (transfer integrals, Fermi velocity) to be determined accurately. These parameters reveal the orbital quantization limit to be reached at $\sim 20$ T in (Per)$_2M$(mnt)$_2$ salts, making them highly unlikely candidates for a recently-proposed cascade of field-induced charge-density wave states

Angle-resolved photoemission spectroscopy of perovskite-type transition-metal oxides and their analyses using tight-binding band structure

Nowadays it has become feasible to perform angle-resolved photoemission spectroscopy (ARPES) measurements of transition-metal oxides with three-dimensional perovskite structures owing to the availability of high-quality single crystals of bulk and epitaxial thin films. In this article, we review recent experimental results and interpretation of ARPES data using empirical tight-binding band-structure calculations. Results are presented for SrVO$_3$ (SVO) bulk single crystals, and La$_{1-x}$Sr$_x$FeO$_3$ (LSFO) and La$_{1-x}$Sr$_x$MnO$_3$ (LSMO) thin films. In the case of SVO, from comparison of the experimental results with calculated surface electronic structure, we concluded that the obtained band dispersions reflect the bulk electronic structure. The experimental band structures of LSFO and LSMO were analyzed assuming the G-type antiferromagnetic state and the ferromagnetic state, respectively. We also demonstrated that the intrinsic uncertainty of the electron momentum perpendicular to the crystal surface is important for the interpretation of the ARPES results of three-dimensional materials.Comment: 25 pages, 12 figure

Spontaneous order in the highly frustrated spin-1/2 Ising-Heisenberg model on the triangulated Kagome lattice due to the Dzyaloshinskii-Moriya anisotropy

The spin-1/2 Ising-Heisenberg model on the triangulated Kagome (triangles-in-triangles) lattice is exactly solved by establishing a precise mapping correspondence to the simple spin-1/2 Ising model on Kagome lattice. It is shown that the disordered spin liquid state, which otherwise occurs in the ground state of this frustrated spin system on assumption that there is a sufficiently strong antiferromagnetic intra-trimer interaction, is eliminated from the ground state by arbitrary but non-zero Dzyaloshinskii-Moriya anisotropy.Comment: 4 pages, 3 figures, to be presented at conference Highly Frustrated Magnetism, 7-12 September 2008, Braunschweig, German

Electronic structure reconstruction: the driving force behind the magnetic and structural transitions in NaFeAs

The electronic structure of NaFeAs is studied with angle resolved photoemission spectroscopy on high quality single crystals. Large portions of the band structure start to shift around the structural transition temperature, and smoothly evolve as the temperature lowers through the spin density wave transition. Moreover, band folding due to magnetic order emerges around structural transition. Our observation provides direct evidence that the structural and magnetic transitions share the same origin, and are both driven by the electronic structure reconstruction in Fe-based superconductors, instead of Fermi surface nesting.Comment: 5 pages, 5 figure

Unusual Low-Temperature Phase in VO2_2 Nanoparticles

We present a systematic investigation of the crystal and electronic structure and the magnetic properties above and below the metal-insulator transition of ball-milled VO$_2$ nanoparticles and VO$_2$ microparticles. For this research, we performed a Rietveld analysis of synchrotron radiation x-ray diffraction data, O $K$ x-ray absorption spectroscopy, V $L_3$ resonant inelastic x-ray scattering, and magnetic susceptibility measurements. This study reveals an unusual low-temperature phase that involves the formation of an elongated and less-tilted V-V pair, a narrowed energy gap, and an induced paramagnetic contribution from the nanoparticles. We show that the change in the crystal structure is consistent with the change in the electronic states around the Fermi level, which leads us to suggest that the Peierls mechanism contributes to the energy splitting of the $a_{1g}$ state. Furthermore, we find that the high-temperature rutile structure of the nanoparticles is almost identical to that of the microparticles.Comment: 7 pages, 8 figures, 2 table

High pressure study of BaFe2As2 - role of hydrostaticity and uniaxial stress

We investigate the evolution of the electrical resistivity of BaFe2As2 single crystals with pressure. The samples used were from the same batch grown from self flux and showed properties that were highly reproducible. Samples were pressurised using three different pressure media: pentane-isopentane (in a piston cylinder cell), Daphne oil (in an alumina anvil cell) and steatite (in a Bridgman cell). Each pressure medium has its own intrinsic level of hydrostaticity, which dramatically affects the phase diagram. An increasing uniaxial pressure component in this system quickly reduces spin density wave order and favours the appearance of superconductivity, similar to what is seen in SrFe2As2.Comment: 11 page

Charge-density Waves Survive the Pauli Paramagnetic Limit

Measurements of the resistance of single crystals of (Per)$_2$Au(mnt)$_2$ have been made at magnetic fields $B$ of up to 45 T, exceeding the Pauli paramagnetic limit of $B_{\rm P}\approx 37$ T. The continued presence of non-linear charge-density wave electrodynamics at $B \geq 37$ T unambiguously establishes the survival of the charge-density wave state above the Pauli paramagnetic limit, and the likely emergence of an inhomogeneous phase analogous to that anticipated to occur in superconductors.Comment: 4 pages, three figure