Band structure of a new (16–18 K) superconductor LiFeAs compared to Li<Subscript>0.5</Subscript>FeAs and LiCoAs

The band structure of a new (16–18 K) superconductor LiFeAs, as a possible first representative of the third (the so-called 111) group of phases, which, along with the groups of four-component 1111 oxyarsenides LnOFeAs and three-component 122 arsenides AFe₂As₂, belong to the family of new high-temperature (26–56 K) FeAs superconductors, has been studied using the ab initio full-potential augmented-plane-wave method and the generalized-gradient approximation. The structure, energy bands, densities of state, Fermi surface, low-temperature electron specific heat γ, and molar Pauli magnetic susceptibility for LiFeAs are discussed and compared to similar data for the systems simulating the hole (Li_0.5FeAs) and electron (LiCoAs) doping of LiFeAs.     

Temperature and concentration dependences of the electronic etructure of copper oxides in the generalized tight binding method

The electronic structure of p-type doped HTSC cuprates is calculated by explicitly taking into account strong electron correlations. The smooth evolution of the electronic structure from undoped antiferro-magnetic to optimally and heavily doped paramagnetic compositions is traced. For a low doping level, in-gap impurity-type states are obtained, at which the Fermi level is pinned in the low-doping region. These states are separated by a pseudogap from the valence band. The Fermi surfaces calculated for the paramagnetic phase for various concentrations of holes are in good agreement with the results of ARPES experiments and indicate a gradual change in the Fermi surface from the hole type to the electron type.     

First-principles study of light-element doping effects on iron-based superconductors

First-principles calculations are performed for hydrogen-doped iron-based superconductors, LaFeAsOH_x, which exhibits higher transition temperature than hydrogen-free LaFeAsO. We find that hydrogen atoms favor the positions near FeAs layers and induce FeAs₄ tetrahedrons to regular ones, which are considered to bring about higher transition temperature. However, hydrogen doping more than x ～ 0.25 breaks typical Fermi surface and therefore we estimate the optimal doping as x ～ 0.2.     

Electronic structure of Ti-doped Sr<Subscript>4</Subscript>Sc<Subscript>2</Subscript>Fe<Subscript>2</Subscript>As<Subscript>2</Subscript>O<Subscript>6</Subscript> as a possible parent phase for the new FeAs superconductors

First principle FLAPW-GGA calculations have been performed with the purpose to understand the effect of Ti-doping on the electronic properties for the newly discovered tetragonal iron arsenide-oxide Sr₄Sc₂Fe₂As₂O₆ (abbreviated as FeAs42226) as the possible parent phase for the new FeAs superconductors. Our results show that the insertion of Ti into Sc sublattice of this five-component iron arsenide-oxide phase leads to the resolute change of electronic structure of FeAs42226. Namely, the insulating oxygen-containing [Sr₄Sc₂O₆] blocks in Ti-doped FeAs42226 became conducting, and this differs essentially from the known picture for all others FeAs superconductors where the conducting [Fe₂As₂] blocks are alternated with insulating blocks. Moreover in sharp contrast with FeAs-based superconductors with Fe 3d bands near the Fermi level, for Ti-doped FeAs42226 in this region the Ti 3d states are dominated, whereas the Fe 3d states are suppressed.     

Band structure of SrFeAsF and CaFeAsF—the base phases of a new group of oxygen-free FeAs superconductors

The results of ab initio FLAPW-GGA calculations of the band structure of the recently synthesized four-component fluorine arsenides SrFeAsF and CaFeAsF, which are the base phases of a new group of oxygen-free FeAs superconductors, are presented. The energy bands, electron state density distributions, effective atomic charges, Fermi surface topology, low-temperature electronic specific heat, and molar Pauli paramagnetic susceptibility have been determined for SrFeAsF and CaFeAsF and are compared to similar data for oxyarsenide LaFeAsO, which is the base phase of the family of the recently discovered high-temperature (T _c ～ 26–56 K) FeAs oxygen-containing superconductors.     

掺杂MgCNi3超导电性和磁性的第一性原理研究

从第一性原理出发，计算了MgCNi₃的电子能带结构.MgCNi₃中C 2p与Ni 3d轨道杂化使穿梭费米面上的Ni 3d能带表现出平面性，费米面落在态密度范霍夫奇异(vHs)峰的右坡上.vHs峰上大的电子态密度和铁磁相变点附近的自旋涨落是决定MgCNi₃超导电性的重要因素.研究了三种替代式掺杂对其超导电性和磁性的影响，发现电子掺杂使费米能级下滑到态密度较低的位置，导致体系转变为无超导电性的顺磁相；同构等价电子数的金属间化合物的轨道杂化，引起费米面上态密度的减少，降低了超导电性；而空穴掺杂使费米面向vHs峰值方向移动，虽然费米面上电子态密度增大可能提高超导电性，但增强了的Ni原子磁交换作用产生铁磁序，破坏了超导电性. 关键词： 电子结构 超导电性 磁性 掺杂     

Electronic structure,topological phase transitions and superconductivity in (K,Cs)<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Fe<Subscript>2</Subscript>Se<Subscript>2</Subscript>

We present LDA band structure of novel hole doped high temperature superconductors (T _c ∼ 30 K) K _x Fe₂Se₂ and Cs _x Fe₂Se₂ and compare it with previously studied electronic structure of isostructural FeAs superconductor BaFe₂As₂ (Ba122). We show that stoichiometric KFe₂Se₂ and CsFe₂Se₂ have rather different Fermi surfaces as compared with Ba122. However at about 60% of hole doping Fermi surfaces of novel materials closely resemble those of Ba122. In between these dopings we observe a number of topological Fermi surface transitions near the Γ point in the Brillouin zone. Superconducting transition temperature T _c of new systems is apparently governed by the value of the total density of states (DOS) at the Fermi level.     

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.     

Angle Integrated Photoemission Study of SmO0.85F0.15FeAs

The electronic structure of the new superconductor SmO_1-xF_xFeAs (x=0.15) is studied by angle-integrated photoemission spectroscopy. Our data show a sharp feature very close to the Fermi energy, and a relative flat distribution of the density of states between 0.5eV and 3eV binding energy, which agrees well with the band structure calculations considering an antiferromagnetic ground state. No noticeable gap opening is observed at 12K below thesuperconducting transition temperature, indicating the existence of large ungapped regions in the Brillouin zone.     

Half-metallicity and magnetism of the quaternary inverse full-Heusler alloy Ti<Subscript>2-x</Subscript>M<Subscript>x</Subscript>CoAl (M = Nb,V) from the first-principles calculations

Using the first-principles calculations based on density functional theory, we investigate the more d-electrons doping effects on the electronic structure and magnetism of the parent inverse Heusler alloy Ti₂CoAl by the substitution of Nb and V atoms for Ti(A) and Ti(B) atoms locating at the two inequivalent sublattices. The Ti₂CoAl is half-metallic with Fermi level near the top of the minority-spin valence band and hence its spin-polarization is easily reduced by the spin-flip excitation. Our total energy calculations show that the V/Nb doping at the Ti(A)/Ti(B) site is energetically favorable compared with the Ti(B)/T(A) site due to the lower total energy. Our band structure calculations indicate that for the V doped compounds, half-metallicity can be well retained regardless of doping sites and percentages except for the case of Ti(A)-site doping with x = 1, while for Nb doped compounds, the half-metallicity persists only in Ti(B)-site doping with different percentages. For the doped compounds with half-metallicity, the Fermi level shifts from the top of minority-spin valence band to the bottom of minority-spin conduction band with increasing content of x, and typically, the doped compounds (V in Ti(A) and Ti(B) sites at x = 0.75 and 0.5, respectively; Nb in Ti(B) site at x = 0.5), whose Fermi levels are adjusted to the expected positions to effectively inhibit the spin-flip excitation are promising candidates for spintronics applications.     

Rigorous hole band structure calculations of p-type δ-doping superlattices in silicon

Self-consistent hole band structure calculations are performed for p-type δ-doped quantum wells and superlattices (SLs) in Si by solving the six-band Luttinger–Kohn effective mass equations, together with Poisson equation, in a plane-wave representation. Non-parabolicities due to couplings between heavy, light, and spin–orbit split bands are fully taken into consideration. Exchange and correlation effects within the multicomponent hole gas are included in the local density approximation. Results are presented for hole band structures, Fermi levels, and potentials for p-type δ-doping SLs, in which the acceptor sheet doping concentration and SL period were varied. Our results are compared with the available experimental data.     

Electronic structure of new multiple band Pt-pnictide superconductors APt3P

We report LDA calculated band structure, densities of states and Fermi surfaces for recently discovered Pt-pnictide superconductors APt₃P (A = Ca, Sr, La), confirming their multiple band nature. Electronic structure is essentially three dimensional, in contrast to Fe pnictides and chalcogenides. LDA calculated Sommerfeld coefficient agrees rather well with experimental data, leaving little space for very strong coupling super-conductivity, suggested by experimental data on specific heat of SrPt₃P. Elementary estimates show, that the values of critical temperature can be explained by rather weak or moderately strong coupling, while the decrease in superconducting transition temperature T _c from Sr to La compound can be explained by corresponding decrease in total density of states at the Fermi level N(E _F). The shape of the density of states near the Fermi level suggests that in SrPt₃P electron doping (such as replacement Sr by La) decreases N(E _F) and T _c , while hole doping (e.g., partial replacement of Sr with K, Rb or Cs, if possible) would increase N(E _F) and possibly T _c .     

Raising Bi-O bands above the Fermi energy level of hole-doped Bi2Sr2CaCu2O8+delta and other cuprate superconductors

The Fermi surface (FS) of Bi2Sr2CaCu2O8+delta (Bi2212) predicted by band theory displays Bi-related pockets around the (pi, 0) point, which have never been observed experimentally. We show that when the effects of hole doping either by substituting Pb for Bi or by adding excess O in Bi2212 are included, the Bi-O bands are lifted above the Fermi energy (E(F)) and the resulting first-principles FS is in remarkable accord with measurements. With decreasing hole doping the Bi-O bands drop below and the system self-dopes below a critical hole concentration. Computations on other Bi- as well as Tl- and Hg-based compounds indicate that lifting of the cation-derived band with hole doping is a general property of the electronic structures of the cuprates.     

Fermi surface and helical spin ordering in Eu metal

The band structure and the Fermi surface of the b.c.c. Eu metal have been calculated by the non-relativistic KKR method. The obtained Fermi surface is grossly similar to that of Andersen and Loucks. We should like, however, to point out essential differences. Our electron surface around H is shaped like a sphere with eight low mounds in eight directions near the HP-axes (called “bumpy sphere”). Our hole surface around P is shaped like a “rounded-off cube”, as was obtained by Andersen and Loucks, but the cross-section perpendicular to the HP-axis for the tetrahedrally located wing (or island) is shaped like a “truncated-triangle”, not like an ellipse. The helical spin ordering at low temperatures can be understood on the basis of the hole Fermi surface. The electron surface around H does not seem to concern the nesting. Some other phenomena are also considered briefly.     

Doping induced evolution of Fermi surface in low carrier superconductor Tl-doped PbTe

We have performed high-resolution angle-resolved photoemission spectroscopy on Tl-doped PbTe. We observed a distinct energy shift of the valence band and core levels upon Tl doping, together with the evolution of a small hole pocket around the X[over] point in the Brillouin zone, while no clear evidence for the localized states near the Fermi level is observed. These experimental results suggest that direct hole doping into the valence band and resultant emergence of a small Fermi surface are responsible for the metallic conductivity in Tl-doped PbTe.     

Reconstruction of the Fermi surface of HTSC cuprates in a high magnetic field

The effect of a high magnetic field on the electronic structure of HTSC cuprates is considered. The study is performed in the t-t′-t″-J* model, and the high magnetic field effect is taken into account not only as the Zeeman splitting of the one-electron levels, but also in the occupation numbers of the states with different spin projections and in the formation of the spin correlation functions. The field is assumed to be high enough to align all of the spins along the field. As a result, the Fermi surface reconstruction is obtained from four hole pockets about the nodal point (π/2, π/2) in the paramagnetic phase to a large hole pocket about the point (π, π) in the ferromagnetic phase. As the magnetic field strength decreases, a number of quantum phase transitions are revealed; they are manifested in the changed Fermi surface topology. The Fermi surface reconstruction with a decreasing field is qualitatively the same as that with an increasing doping degree in the absence of a magnetic field.     

Lifshitz transition across the Ag/Cu(111) superlattice band gap tuned by interface doping

The two-dimensional, free-electron-like band structure of noble metal surfaces can be radically transformed by appropriate nanostructuration. A case example is the triangular dislocation network that characterizes the epitaxial Ag/Cu(111) system, which exhibits a highly featured band topology with a full band gap above E(F) and a hole-pocket-like Fermi surface. Here we show that controlled doping of the Ag/Cu(111) interface with Au allows one to observe a complete Lifshitz transition at 300 K; i.e., the hole pockets fill up, the band gap entirely shifts across E(F), and the Fermi surface becomes electron-pocket-like.     

The band structure of <Emphasis Type="Italic">n</Emphasis>-type cuprate superconductors with the <Emphasis Type="Italic">T</Emphasis>′(<Emphasis Type="Italic">T</Emphasis>) structure taking into account strong electron correlation

The spectral density, dispersion relations, and the position of the Fermi level for n-doped compositions based on NCO and LCO were calculated within the framework of the generalized tight binding method. As distinguished from LCO, the dielectric gap in NCO is nonlinear in character. We observe a virtual level both at the bottom of the conduction band and at the top of the valence band in both compounds. However, its position corresponds to the extreme bottom of the conduction band in LCO and is 0.1–0.2 eV above the bottom in NCO. This explains why we observe Fermi level pinning in n-LCO as the concentration of the doping component grows and reproduce its absence in NCCO at low doping values. We also found both compositions to be unstable in a narrow concentration range with respect to a nonuniform charge density distribution. The relation between the phase diagram for NCCO and the calculated electronic structure is discussed.     

Electronic structure and optical properties of In-doped SrTiO3 by density function theory

The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory （DFT）. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands （VBs） for SrTi1-x InxO3 with x = 0.125 and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states （DOS） of SrTi0.875In0.125O3 that the band structure of p-type SrTIO3 can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states （PDOS） of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO3 is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.     

Electronic and optical properties of pure and Mo doped anatase TiO2 using GGA and GGA+U calculations

Comparative GGA and GGA+U calculations for pure and Mo doped anatase TiO₂ are performed based on first principle theory, whose results show that GGA+U calculation provide more reliable results as compared to the experimental findings. The direct band gap nature of the anatase TiO₂ is confirmed, both by using GGA and GGA+U calculations. Mo doping in anatase TiO₂ narrows the band gap of TiO₂ by introducing Mo 4d states below the conduction band minimum. Significant reduction of the band gap of anatase TiO₂ is found with increasing Mo doping concentration due to the introduction of widely distributed Mo 4d states below the conduction band minimum. The increase in the width of the conduction band with increasing doping concentration shows enhancement in the conductivity which may be helpful in increasing electron–hole pairs separation and consequently decreases the carrier recombination. The Mo doped anatase TiO₂ exhibits the n-type characteristic due to the shifting of Fermi level from the top of the valence band to the bottom of the conduction band. Furthermore, a shift in the absorption edge towards visible light region is apparent from the absorption spectrum which will enhance its photocatalytic activity. All the doped models have depicted visible light absorption and the absorption peaks shift towards higher energies in the visible region with increasing doping concentration. Our results describe the way to tailor the band gap of anatase TiO₂ by changing Mo doping concentration. The Mo doped anatase TiO₂ will be a very useful photocatalyst with enhanced visible light photocatalytic activity.