Comparative study of electronic structure of new superconductors (Sr, Ca)Pd2As2 and related compound BaPd2As2

This paper presents the comparative study of LDA calculated electronic structure of new isostructural to iron based systems superconductors (Sr, Ca)Pd₂As₂ with T _c about 1 K and similar but structurally different system BaPd₂As₂. Despite chemical formula looks similar to iron superconductors and even main structural motif is the same—layers of Fe square lattices, electronic structure of (Sr, Ca)Pd₂As₂ and BaPd₂As₂ differs from Fe (As, Se)-HTSC completely. All these systems have essentially three dimensional Fermi surfaces in contrast to Fe (As, Se) materials. The Fermi level is crossed by low intensive tails of Pd-4d and As-4p states. However, (Sr, Ca)Pd₂As₂ and BaPd₂As₂ materials have rather well developed peaks of Pd-4d (x ² ? y ²) band. Thus, by doping of about 2 holes per unit cell one can increase density of states at the Fermi level by a factor about 2.5. Since experimentally these compounds were found to be simple BCS superconductors the hole doping may considerably increase T _c . LDA calculated total densities of states at the Fermi level for stoichiometric systems perfectly agree with experimental estimates signifying rather small role of electronic correlations.     

First-principles investigation of pressure-induced changes in structural and electronic properties of Y 2C3 superconductor

The structural and electronic properties of Y ₂C₃ superconductor under different external pressures were calculated by employing the first-principles method. This shows that the lattice constants as well as the lengths of C-C dimers decrease with the pressure. Results of band structure calculations indicate that the Fermi level advances to the bonding zone with an increase in pressure; meantime, the valence and conduction bands intersect more deeply with the Fermi level. Moreover, the Fermi level is found to shift from the valley bottom of the density of states (DOS) curve to the shoulder, which means an increase in N(E_F), and therefore the critical temperature, T_c. The calculations verify that the critical temperature is directly related to the electronic structure.     

Electronic structure of novel multiple-band superconductor SrPt<Subscript>2</Subscript>As<Subscript>2</Subscript>

The electronic structure of the recently discovered superconductor SrPt₂As₂ with T _c = 5.2 K has been calculated in the local-density approximation. Despite its chemical composition and crystal structure are somehow similar to FeAs-based high-temperature superconductors, the electronic structure of SrPt₂As₂ is very much different. The crystal structure is orthorhombic (or tetragonal if idealized) and has layered nature with alternating PtAs₄ and AsPt₄ tetrahedra slabs sandwiched with Sr ions. The Fermi level is crossed by Pt-5d states with rather strong admixture of As-4p states. Fermi surface of SrPt₂As₂ is essentially three-dimensional, with complicated sheets corresponding to multiple bands. We compare SrPt₂As₂ with 1111 and 122 representatives of FeAs-class of superconductors, as well as with isovalent (Ba,Sr)Ni₂As₂ superconductors. Brief discussion of superconductivity in SrPt₂As₂ is also presented.     

Effect of random doping on the electronic spectrum in trans-polyacetylene

Random dopants in trans (CH)_x introduce a broad band of gap states which merges with the conduction and valence band edges at a doping concentration n_c of a few percent. This overlap of band and gap states leads to an onset of Pauli susceptibility, since the density of states at the Fermi energy E_F is nonzero for n>n_c. However, E_F lies in a region of localized states until n is considerably greater than n_c and the system remains a semiconductor.     

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.     

Electronic structure of new iron-based superconductors: From pnictides to chalcogenides and other similar systems

The electronic spectra of new iron-based high-temperature superconductors and a number of other chemically similar compounds have been discussed and compared with the focus on iron chalcogenide K_{1 ? x} Fe_{2 ? y} Se₂ and isostructural pnictide BaFe₂As₂ (122). It has been shown that the Fermi surfaces in K_{1 ? x} Fe_{2 ? y} Se₂ are significantly different from those in pnictides. The LDA + DMFT and LDA’ + DMFT calculations have demonstrated that the effect of electron correlations in K_{1 ? x} Fe_{2 ? y} Se₂ on the electronic structure is much stronger than that in the most studied 122 system. The electronic structure of several multiband superconductors similar in chemical composition to iron-based high-temperature superconductors, but having a relatively low T _c value (such as SrPt₂As₂, APt₃P (A = Sr, Ca, La), and (Sr, Ca)Pd₂As₂), and the non-superconducting compound BaFe₂Se₃ has also been discussed. It has been shown that the electronic structure of these systems is significantly different from previously studied iron pnictides and chalcogenides. The T _c value in these systems can be understood within the simple Bardeen-Cooper-Schrieffer model.     

Photoemission study of electronic structure evolution across the metal-insulator transition of heavily B-doped diamond

We studied the electronic structure evolution of heavily B-doped diamond films across the metal-insulator transition (MIT) using ultraviolet photoemission spectroscopy (UPS). From high-temperature UPS, through which electronic states near the Fermi level (E_F) up to ∼5k_BT can be observed (k_B is the Boltzmann constant and T the temperature), we observed the carrier concentration dependence of spectral shapes near E_F. Using another carrier concentration dependent UPS, we found that the change in energy position of sp-band of the diamond valence band, which corresponds to the shift of E_F, can be explained by the degenerate semiconductor model, indicating that the diamond valence band is responsible for the metallic states for samples with concentrations above MIT. We discuss a possible electronic structure evolution across MIT.     

Anderson localization and the pseudogap in the energy spectrum of holes in PbTe: Tl under resonant scattering

This paper reports on a comprehensive study of the effect of additional doping with the Na acceptor impurity on the low-temperature resistivity of PbTe samples doped with Tl (2 at %), an impurity producing a band of resonant states within the valence-band spectrum. By additional doping with Na, we have shifted the Fermi level within the band of the resonant states of Tl in PbTe and varied the hole filling (k _h ) of the thallium impurity states. The larger part of the PbTe: (Tl,Na) samples transfers to the superconducting state with a critical temperature T _c = 0.4–2.3 K. The T _c (k _h ) relation obtained argues for the fact that, in the region of resonant states in PbTe: Tl, Anderson localization of holes and a pseudogap in the density of delocalized states are observed.     

Electronic structure of new AFFeAs prototype of iron arsenide superconductors

This work is provoked by recent discovery of new class prototype systems AFFeAs (A = Sr, Ca) of novel layered ironpnictide High-T _c superconductors (T _c = 36 K). Here we report ab initio LDA results for electronic structure of the AFFeAs systems. We provide detailed comparison between electronic properties of both new systems and reference LaOFeAs (La111) compound. In the vicinity of the Fermi level all three systems have essentially the same band dispersions. However for iron fluoride systems F(2p) states were found to be separated in energy from As(4p) ones in contrast to La111, where O(2p) states strongly overlaps with As(4p). Thus it should be more plausible to include only Fe(3d) and As(4p) orbitals into a realistic noninteracting model than for La111. Moreover Sr substitution with smaller ionic radius Ca in AFFeAs materials leads to a lattice contruction and stronger Fe(3d)-As(4p) hybridization resulting in smaller value of the density of states at the Fermi level in the case of Ca compound. So to some extend Ca system reminds RE111 with later Rare Earths. However Fermi surface of new fluorides is found to be nearly perfect two-dimensional. Also we do not expect strong dependence of superconducting properties with respect to different types of A substitutes. The article is published in the original.     

The magnetism for NN AFM ground state in Fe-based superconductor: Sr1−xKxFe2As2

The crystal structure, magnetism properties, and density of states for FeAs layered compound SrFe₂As₂ have been investigated by using the density functional theory (DFT) method. The magnetism under a checkerboard nearest neighbor anti-ferromagnetic (NN AFM) and ferromagnetic (FM) order ground-state have been analyzed with substitution for Sr with K ion in Sr_1−xK_xFe₂As₂. The results indicate that the distortion of FeAs tetrahedrons is sensitive to the electron doping concentration. The system magnetism was suppressed by K doping in NN-AFM ground state instead of FM. The density of states at Fermi level N(E_F) under NN AFM ground state would be regarded as a driving force for the increased T_c of Sr_1−xK_xFe₂As₂ system as observed experimentally. Our calculation reflects that NN AFM type spin fluctuation may still exist in the Sr_1−xK_xFe₂As₂ system and it may be an origin of strong spin fluctuation in this system besides the spin density wave (SDW) states.     

Anion height dependence of <Emphasis Type="Italic">T</Emphasis><Subscript><Emphasis Type="Italic">c</Emphasis></Subscript> and the density of states in iron-based superconductors

Systematic ab initio LDA calculations were performed for all the typical representatives of recently discovered class of iron-based high-temperature superconductors: REOFe(As,P) (RE = La, Ce, Nd, Sm, Tb), Ba₂Fe₂As, (Sr,Ca)FFeAs, Sr₄Sc₂O₆Fe₂P₂, LiFeAs and Fe(Se,Te). Non-monotonic behavior of total density of states at the Fermi level is observed as a function of anion height relative to Fe layer with maximum at about Δz _a ～ 1.37 Å, attributed to changing Fe-As (P, Se, Te) hybridization. This leads to a similar dependence of superconducting transition temperature T _c as observed in the experiments. The fit of this dependence to elementary BCS theory produces semiquantitative agreement with experimental data for T _c for the whole class of iron-based superconductors. The similar fit to Allen-Dynes formula underestimates T _c in the vicinity of the maximum, signifying the possible importance of non-phonon pairing in this region. These results unambiguously demonstrate that the main effect of T _c variation between different types of iron-based superconductors is due to the corresponding variation of the density of states at the Fermi level.     

A pseudopotential approach to the superconducting state parameters of (Ni33Zr67)1? x M x (M=Ti, V, Co, Cu) ternary metallic glasses

Superconductivity in ternary metallic glasses has been investigated using the model pseudopotential approach, which has been found quite successful in explaining superconductivity in metals, binary alloys and binary glasses. It is observed that this simple methodology successfully explains superconducting behaviour of ternary glasses without requiring the solution of Dirac equation for a many body problem or estimation of various interactions as required in ab-initio pseudopotential theory. In the present work superconducting state parameters of fourteen metallic glasses of (Ni-Zr)-M system (M=Ti, V, Co, Cu) have been determined in the BCS-Eliashberg-McMillan framework. It is observed that addition of V, Co, and Cu as the third element (M) to a binary metallic glass (Ni₃₃ Zr₆₇) causes the parameters λ,T _c, α, andN ₀ V to decrease, and Coulomb pseudopotential (μ*) to increase with concentration of M, showing that the presence of third element (M) causes suppression of superconducting behaviour of the alloy. The decrease inT _c with increasing concentration of third element (M) may be attributed to the modifications in density of states at the Fermi levelN(E _F), and probable changes in the band structure of the alloy due to addition of the third element (M). Slight difference is noticed when Ti is added to the Ni₃₃ Zr₆₇ alloy. In this caseT _c rises initially and then decreases with concentration of M, showing a peak at aboutx=0.05. This indicates that on addition of Ti, 3d states grow near the Fermi level and hence contribute substantially toN(E _F), favouring superconducting behaviour in this case. The present results forT _c show an excellent agreement with the experimental data. QuadraticT _c equations have been proposed, which provide successfully theT _c values of ternary metallic glasses under consideration. Paper presented at National Conference on Current Trends in Condensed Matter Research, Warangal, India, September 20–22, 2004.     

Hybridization and bonding in transition metal compound superconductors: X-ray photoemission from crystalline and amorphous Nb3Ge.

An XPS (or ESCA) study of the high T_c crystalline and the low T_c amorphous phases of Nb₃Ge indicates a change of the Nb-Ge bonding from covalent to metallic upon the amorphous to crystalline transition. The high T_c superconductivity of Nb₃Ge does not appear to stem only from an unusually high electronic density of states at the Fermi level but rather from another property such as a resonant enhancement of the electron-phonon coupling resulting from cation-anion hybridization at E_F.     

Ni-Zr amorphous alloys: Low temperature specific heat and superconductivity

The specific heat (C_p) of the amorphous alloys Ni_100-xZr_x for x = 75, 65, 55 and 35 was measured from 0.8K to 40K and the composition trends of the transition temperature T_c, the enhanced density of states at the Fermi level N_γ(_F) and the Debye temperatures θ_D(0), θ_D(T) established. For the three superconducting compositions (x=75, 65, 55) N_γ(E_F increases rapidly with increasing [Zr] in agreement with the trend in amorphous Cu-Zr alloys. However, for the Zr-Ni alloys the bare density of states $\text{N}{}_0\text{(E}{}_{\mathrm{F}}\text{) =}\text{N}{}_{\mathrm{\gamma }}\text{(E}{}_{\mathrm{F}}\text{)}\text{(1 + λ}{}_{\mathrm{p}}\text{)}$ increases strongly with [Zr] in contrast to the Zr-Cu alloys where it is reported to be almost constant. We conclude that for the Ni-Zr alloys the electron-ion matrix element <I²> decreases with increasing [Zr]. Other results are related to recent photoemission studies of these alloys.     

Antiferromagnetic exchange mechanism of superconductivity in cuprates

The theory of superconducting pairing due to antiferromagnetic exchange is considered. The strong dependence of the superconducting transition temperature T _c on the lattice constant a observed recently in mercury superconductors is explained within the framework of this theory. Calculations have been performed based on the two-band p-d Hubbard model in the strong correlation limit. The large excitation energy Δ_pd for the antiferromagnetic exchange of two particles from different Hubbard subbands results in the suppression of the retardation effects and in the pairing of all the particles in the conduction subband with the Fermi energy E _F ?Δ_pd:T _c ?E _F exp(?1/λ), where λ∝J. The dependence T _c (a) and the isotope effect are explained by the dependence of the exchange interaction J on a and on zero-point vibrations of oxygen ions.     

Magnetic susceptibility of titanium diselenide intercalated with copper

The temperature dependence of the magnetic susceptibility of Cu _x TiSe₂ polycrystalline samples has been measured. The electron density of states near the Fermi level N(E _F) in the Pauli model of paramagnetism has been calculated and discussed. The concentration dependences of the density of states N(E _F) and the unit cell parameter in the direction perpendicular to the layers in Cu _x TiSe₂ correlate with the concentration of centers V-Ti-Cu and Cu-Ti-V (V is the vacancy).     

Mechanism of dc conduction in ferric chloride doped poly(3-methyl thiophene)

Poly(3-methyl thiophene) has been synthesized by chemical oxidation method in an inert atmosphere using ferric chloride as a dopant. The doping level varies from 0.1 to 2.0 M. The dc conductivity has been measured in the temperature range 20–300 K. The observed dc conductivity data has been analyzed in the light of existing theoretical models. Different Mott’s parameters such as characteristic temperature (T₀), density of states at Fermi level [N(E_F)], average hopping energy (W) and the average hopping distance (R) have been evaluated that agree well with the values reported earlier for the other conjugated polymers. A detailed analysis of the mechanism of charge transport in this system has been reported.     

Near EF electronic structure of heavily boron-doped superconducting diamond

We have performed soft X-ray angle-resolved photoemission spectroscopy (SXARPES) of a heavily boron-doped superconducting diamond film (T_c=7.2 K) in order to study the electronic structure near the Fermi level (E_F). Careful determination of measured momentum space that across Γ point in the Brillouin zone (BZ) and increase of an energy resolution provide further spectroscopic evidence that E_F is located at the highly dispersive diamond-like bands, indicating that holes at the top of the diamond-like valence band play an essential role for the conducting properties of the heavily boron-doped superconducting diamond for this boron-doping region (effective carrier concentration of 1.6%). The SXARPES intensities at E_F were also mapped out over BZ to obtain experimental Fermi surface sheets and compared with calculations.     

Superconducting and normal state properties of dilute alloys of LaSn3 containing Ce impurities

The dependence of the superconducting transition temperature T_c on Ce impurity concentration and the specific heat jump at T_c as a function of T_c are reported for the system ($\text{La}$Ce)Sn₃. The experimental results are analyzed using a theory due to Kaiser concerning the effect on superconductivity of nonmagnetic localized resonant impurity states This analysis yields values for the intraatomic Coulomb repulsion parameter U_eff and the Ce local density of states at the Fermi level N_? (E_F). The results of low temperature normal state heat capacity and magnetic susceptibility measurements which give independent estimates of N_? (E_F) are also reported. A large pressure dependence of the T_c of ($\text{La}$Ce)Sn₃ alloys was observed for pressures up to 20 kbar. This behavior is similar to that previously observed in several other superconducting matrix-Ce impurity systems in which the Ce solute 4f electron shell undergoes a continuous-pressure induced demagnetization.     

Heat capacity of the Nb3Al0.8Ge0.2 compounds

Heat capacity of the Nb₃Al_0.8Ge_0.2 samples have been measured in the temperature range 14–25K. It has been shown that the electron part of the heat capacity (γ) and the Debye temperature undergo only a small change after thermal treatment leading to significant increase of superconducting T_c. Such an increase of the band density of states N(E_F)_band may be caused by appropriate changes of phonon spectrum. The character of these changes is determined, to a great extent, by localization of the d-electrons in the niobium chains.