Structural and thermodynamic properties of MgB2 from first-principles calculations

A first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of local density approximation is performed to calculate the lattice parameters and the equation of states (EOS) of superconducting MgB₂. Our calculations show that the ratio c/a of about 1.134 is the most stable structure for MgB₂, as is consistent with experiment and other theoretical results. Also, the isothermal and isobaric properties are discussed from energy-volume curves using a quasi-harmonic Debey model.     

The Minimum Model for the Iron-Based Superconductors

A single band t-U-J₁-J₂ model is proposed as the minimum model to describe the superconductivity of the newly discovered iron-based superconductorsR(O_1-xF_x)FeAs and RO_1-xFeAs (R=La, Ce, Sm, Pr, Nd, Gd). With the mean-field approach, it is found that the pairing occurs in the d-wave channel. In the likely parameter region of the real materials, by lowering temperature, the system enters firstly the d_xy superconducting phase with D_4h-symmetryand then enters the time-reversal-symmetry-broken d^_xy+id_x²-y² superconducting phase with C_4h-symmetry.     

Effect of the four-sheet Fermi surface on magnetoresistivity of MgB2

Recent experimental data of anisotropic magnetoresistivity measured in MgB₂ films have shown an intriguing behaviour: the angular dependence of magnetoresistivity changes dramatically with temperature and disorder. In order to explain such phenomenology, in this work, we extend our previous analyses on multiband transverse magnetoresistivity in magnesium diboride, by calculating its analytic expression, assuming a constant anisotropic Fermi surface mass tensor. The calculation is done for arbitrary orientation of the magnetic field with respect to the crystalline axes and for the current density either perpendicular or parallel to the magnetic field. This approach allows to extract quite univocally the values of the scattering times in the σ- and π-bands by fitting experimental data with a simple analytic expression. We also extend the analysis to the magnetoresistivity of polycrystalline samples, with an arbitrary angle between the current density and the magnetic field, taking into account the anisotropy of each randomly oriented grain. Thereby, we propose magnetoresistivity as a very powerful characterization tool to explore the effect of disorder by irradiation or selective doping as well as of phonon scattering in each one of the two types of bands, in single crystals and polycrystalline samples, which is a crucial issue in the study of magnesium diboride.     

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     

Low integer Landau level filling factors ν and indications for the fractional ν=1/2 in the 2D organic metal κ-(BEDT-TTF)2I3

In the two-dimensional (2D) organic metal κ-(BEDT-TTF)₂I₃ the low integer Landau level filling factors ν=1-4 are observed under specific experimental conditions. In high magnetic fields even the presence of the fractional ν=1/2 is strongly indicated in this multilayer material. These ν are detected by the chemical potential μ, i.e. a thermodynamic quantity, which could be probed under complex fermiological conditions.     

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.     

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.     

First-principles study of quasi-one-dimensional β-Na0.33V2O5

The electronic structure of β-Na_0.33V₂O₅ has been evaluated using the first-principle density functional theory approach. All energy bands near the Fermi surface (FS) disperse principally along the b-axis direction indicating the quasi-one-dimensionality of this system. The theoretical simulation of the optical property yields reasonable explanations for the notable features revealed in the measurements of the optical spectroscopy. Superconductivity appearing under a pressure of 8 GPa has been discussed in connection with the pressure-induced structural and bands alternations. It is suggested that the strong interchain coupling could play a key role in the appearance of superconductivity. The electron correlation effects on the electronic structure have also been calculated and discussed in comparison with photoemission data.     

Refining Fermi surface topologies from ab initio calculations through momentum density spectroscopies

It is well known that the agreement between the Fermi surface topologies predicted by ab initio electronic structure calculations and experiment can often be brought into much better agreement through small rigid-band-like shifts. A new method for refining these calculations using experimental data containing Fermi surface information, based on a rigid-band-like fitting approach is presented. In this method, experimental data from different methods can be combined to refine and deliver a ‘tuned’ bandstructure, allowing an investigation of FS nesting properties, a quantitative comparison between experiment and calculation, and highlighting the origin of inconsistencies. Results of the application of this method to positron annihilation experiments in vanadium are presented, showing significant improvement over the ab initio calculation. In order to demonstrate the versatility of this fitting method, it has been applied to a combination of positron annihilation measurements and magnetic Compton scattering experiments in ferromagnetic nickel.     

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).     

Electronic structure studies of CeAgSb2

The electronic band structure of CeAgSb₂ has been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on the density functional theory. We investigated the electronic structure with the spin-orbit interaction and on-site Coulomb potential for the Ce-derived 4f orbitals to obtain the correct ground state of CeAgSb₂.     

The magnetic property of carbon-doped TiO2

Despite carbon and TiO₂ are nonmagnetic, we detected ferromagnetism at room temperature over samples of carbon-doped TiO₂. The materials were prepared by standard solid-state reaction and sintered either in an argon or nitrogen atmosphere. According to Raman results, the samples sintered in nitrogen showed lower D-bond (disordered) and G-bond (graphitic) concentration, plausibly a result of nitrogen incorporation into the carbon-doped TiO₂ materials. All the samples are ferromagnetic at room temperature. With increase of carbon concentration, there is decline of magnetic moment per carbon (in carbide form) due to antiferromagnetic interaction among the carbon atoms. Compared to the sample sintered in argon, the one sintered in nitrogen is lower in magnetic moment due to partial replacement of carbon atoms by nitrogen atoms. We found that the electrons-mediated mechanism is more suitable than the holes-mediated one for the explanation of ferromagnetism of the carbon-doped TiO₂ materials.     

Th3Ni2B2N3 a possible new superconducting compound: insights from electronic band structure

La₃Ni₂B₂N₃, which is similar to YNi₂B₂C and related borocarbides, was earlier studied by the electronic structure calculations [D.J. Singh, W.E. Pickett, Phys. Rev. B 51 (1995) 8668.], and was predicted to be a 3-D metal. In search of new compounds of the borocarbide and related families to get higher T_C, we have studied the compound Th₃Ni₂B₂N₃, by the first principles full potential electronic structure calculations by the linear augmented plane wave method. We get similar band structure for Th₃Ni₂B₂N₃ as found for La₃Ni₂B₂N₃, and the various atom-split component density of states show similar properties. The total electron density of states at Fermi level has been increased to about 92 states per Ry per f.u. as compared to 57 states per Ry per f.u. in La₃Ni₂B₂N₃. The main increase is due to the increased hybridization of the 5f states as seen by the more prominent low energy tail in the Th-component density of states. Based on this enhancement we predict Th₃Ni₂B₂N₃ to be a high temperature superconductor with a T_c in excess of 30 K.     

Excess current in point contacts on two-band superconductor MgB2 in magnetic field

A series of I(V) characteristics and bias-dependent differential resistance dV/dI(V) curves of point contacts made between a single crystal of two-band superconductor MgB₂ and Cu were measured in magnetic fields up to 9 T. The magnetic field dependences of the excess current in the I(V) curves were obtained and analyzed using Koshelev and Golubov's [Phys. Rev. Lett. 90, 177002 (2003)] theoretical results for the mixed state of a dirty two-band superconductor. Introducing a simple model for the excess current in the point contact in the mixed state, our data can be qualitatively described using the theoretical magnetic field dependence of the superconducting order parameter of the σ and π-bands and the averaged electronic density of states in MgB₂.     

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.     

Study of the modulated structure of Bi2Sr2CaFe2Ox

The ceramics and single crystals of the Bi₂Sr₂CaFe₂O_x compound were synthesized. The X-ray diffraction data showed orthorhombic symmetry. The lattice parameters are equal toa=5.464 Å,b=5.453 Å,c=31.313 Å. The crystal structure is described by the primitive Bravais lattice with the possible space groups Pbmm. Pbm2 and Pb2₁m. The obtained X-ray patterns show the presence the incommensurate structural modulation with the following parameters: the modulation vector lies in the (100)-plane, the value of the wave-vector componentq _b=0.22(3). The comparison of the obtained results with data for Fe-doped Bi₂Sr₂CaCu₂O_x and Bi₂Sr₃Fe₂O_x are presented. No magnetic peculiarities of the compound were found. Mssbauer measurements of the ceramic samples indicate the presence mainly of Fe³⁺ oxidation state and Fe⁴⁺ (about 20%). The decrease of the quadrupole-splitting values for 2212Fe in comparison with Fe-doped 2212Cu was revealed that may be connected with higher symmetry of the local environment of Fe atoms in 2212Fe.     

Electronic structure and magnetism of CeCoGe3

The electronic band structure of CeCoGe₃ has been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on density functional theory. We investigated the electronic structure with the spin-orbit interaction and on-site Coulomb potential for the Ce-derived 4f orbitals to obtain the correct ground state of CeCoGe₃. The exchange interaction between local f electrons and conduction electrons play an important role in their heavy fermion characters. The fully relativistic band structure scheme shows that spin-orbit coupling splits the 4f states into two manifolds, the 4f_7/2 and the 4f_5/2 multiplets.     

Optical properties of the alkaline-earth fluorohalides matlockite-type structure SrFX (X=Cl, Br, I) compounds

The optical properties of the SrFX (X=Cl, Br, I) compound have been reported using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We employed the generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Γ resulting in a direct energy gap. We present calculations of the frequency-dependent complex dielectric function ε(ω) and its zero-frequency limit ε₁(0). We find that the value of ε₁(0) increases on decreasing the energy gap. The reflectivity spectra and absorption coefficient have been calculated and compared with the available experimental data.     

Neon ion irradiation studies on MgB2 superconductor

160 MeV of neon ion irradiation has been carried out on MgB₂ polycrystalline pellets at various doses. There has not been any significant change in T_c except at the highest dose of 1×10¹⁵ ions/cm². Increase in resistivity has been noticed. Resistivity data have been fitted with Bloch-Grüneisen function to extract the values of Debye temperature, residual resistivity and temperature coefficient of resistivity for irradiated as well as unirradiated samples. There has not been any significant effect on electron-phonon coupling due to irradiation as evident from Debye temperature and the electron-phonon coupling constant.     

The carrier contribution to the elastic constants in III-V, ternary and quaternary materials in the presence of light waves: Simplified theory, relative comparison and a suggestion for experimental determination

In this paper, we have studied the electronic contribution to the elastic constants for III-V, ternary and quaternary materials in the presence of light waves on the basis of newly formulated electron statistics. It has been found taking n-InAs, n-InSb, n-Hg_1−xCd_xTe and n-In_1−xGa_xAs_yP_1−y lattice matched to InP, as examples that the elastic constants increase with increasing electron concentration, intensity and wavelength in various manners. The strong dependence of the elastic constants on both the light intensity and wavelength reflects the direct signature of the light waves which is in contrast as compared with the corresponding bulk specimens in the absence of photo-excitation. The well-known results for degenerate wide gap materials in the absence of light waves have been obtained as a special case under certain limiting conditions and this compatibility is the indirect test of our generalized formalism. In this context, we have suggested the experimental method of determining the carrier contribution to the elastic constants for materials having arbitrary carrier energy spectra and our results find six important applications in the regime of photon-assisted transport in modern optoelectronic devices.