Electronic properties and fermi surface for new Fe-free layered pnictide-oxide superconductor BaTi2Bi2O from first principles

Very recently, as an important step in the development of layered Fe-free pnictide-oxide superconductors, the new phase BaTi₂Bi₂O was discovered which has the highest T _C value (～4.6 K) among all related undoped systems. In this Letter, we report for the first time the electronic bands, Fermi surface topology, total and partial densities of electronic states for BaTi₂Bi₂O obtained by means of the ab initio FLAPW-GGA calculations. The interatomic bonding picture is described as a high-anisotropic mixture of metallic, covalent, and ionic contributions. The structural and electronic factors, which can be responsible for the increased transition temperature for BaTi₂Bi₂O (as compared with related pnictide-oxides BaTi₂As₂O and BaTi₂Sb₂O), are also discussed.     

Electronic band structure and Fermi surface of new 3.7 K superconductor LiCu2P2 from first-principles calculations

By means of the first-principles calculations, we have studied the structural, electronic properties and the Fermi surface (FS) of the newly discovered ThCr₂Si₂-like iron- and arsenic-free 3.7 K superconductor LiCu₂P₂. Our studies showed that LiCu₂P₂ is an unusual “intermediate” system, which may be classified as a (p + d) metal, unlike the majority of 122 phases, which are d or sp metals. Unlike FeAs 122 phases having a typical cylinder-like (2D) FS topology, the Fermi surface of LiCu₂P₂ adopts a 3D-like two-sheet topology formed by disconnected electronic-like and hole-like pockets. The picture of inter-atomic bonding for LiCu₂P₂ is highly anisotropic and includes mixed covalent-ionic bonds CuP (inside [Cu₂P₂] blocks), direct PP bonds (between the adjacent [Cu₂P₂] blocks) together with ionic bonds owing to Li → [Cu₂P₂] charge transfer.     

Electronic band structure and inter-atomic bonding in tetragonal BiOCuS as a parent phase for novel layered superconductors

Very recently, the tetragonal BiOCuS was declared as a new superconducting system with a Fe-oxypnictide-related structure. Here, based on first-principle FLAPW-GGA calculations, the structural parameters, electronic band structure, density of states and inter-atomic bonding picture for BiOCuS are investigated. Our results show that, distinct from related metallic-like FeAs systems, the BiOCuS phase behaves as an ionic semiconductor with the calculated indirect band gap at about 0.48 eV. The superconductivity for BiOCuS may be achieved only by doping of this phase. Our data demonstrate that as a result of hole doping, the [CuS] blocks become conducting owing to mixed Cu 3d + S 3p bands located near the Fermi level. For the hole doped BiOCuS the Fermi surface adopts a quasi-two-dimensional-like character, similarly to FeAs SCs.     

Hydrostatic pressure effect on Tc of new BiS2‐based Bi4O4S3 and NdO0.5F0.5BiS2 layered superconductors

We investigate the external hydrostatic pressure effect on the superconducting transition temperature (T_c) of new layered superconductors Bi₄O₄S₃ and NdO_0.5F_0.5BiS₂. Though the T_c is found to have a moderate decrease from 4.8 K to 4.3 K (dT_c^onset/dP = –0.28 K/GPa) for Bi₄O₄S₃ superconductor, the same increases from 4.6 K to 5 K (dT_c^onset/dP = 0.44 K/GPa) up to 1.31 GPa followed by a sudden decrease from 5 K to 4.7 K up to 1.75 GPa for NdO_0.5F_0.5BiS₂ superconductor. The variation of T_c in these systems may be correlated to an increase or decrease of the charge carriers in the density of states under externally applied pressure. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Electronic properties of novel 6 K superconductor LiFeP in comparison with LiFeAs from first principles calculations

Very recently, the new 6 K superconductor (SC) LiFeP, the first arsenic-free analog of the family of the so-called “111” FeAs SCs, was discovered. Here, based on first-principle FLAPW-GGA calculations, the band structure, density of states, Fermi surface topology, electron density distribution and effective atomic charges for the new SC LiFeP are investigated for the first time and discussed in comparison with isostructural and isoelectronic LiFeAs. In addition, the theoretical shapes of FeL X-ray emission spectra for LiFeP and LiFeAs are evaluated and compared with available experiments.     

Structural,elastic, electronic properties and Fermi surface for superconducting Mo2GaC in comparison with V2GaC and Nb2GaC from first principles

First-principles calculations were performed to investigate structural, elastic and electronic properties of the first discovered superconducting nanolaminate Mo₂GaC in comparison with isostructural Ga-containing phases V₂GaC and Nb₂GaC. As a result, the optimized lattice parameters, independent elastic constants, bulk moduli, compressibility, shear moduli, Young’s moduli and Poisson’s ratio were evaluated. Besides, electronic bands, densities of states (DOS), total and site-projected l-decomposed DOS at the Fermi level, as well as the shapes of the Fermi surfaces for these Ga-containing nanolaminates were obtained and analyzed in comparison with the available theoretical and experimental data.     

Electronic band structure and Fermi surface of CaB6 studied by angle-resolved photoemission spectroscopy

We report high-resolution angle-resolved photoemission spectroscopy (ARPES) on CaB6. The band structure determined by ARPES shows a 1 eV energy gap at the X point between the valence and the conduction bands. We found a small electron pocket at the X point, whose carrier number is estimated to be (4-5) x 10(19) cm(-3), in good agreement with the Hall resistivity measurement with the same crystal. The experimental results are discussed in comparison with band structure calculations and theoretical models for the high-temperature ferromagnetism.     

Electronic structure and Fermi surface of new K intercalated iron selenide superconductor KxFe2Se2

Using the ab initio FLAPW-GGA method we examine the electronic band structure, densities of states, and the Fermi surface topology for a very recently synthesized ThCr₂Si₂-type potassium intercalated iron selenide superconductor K_xFe₂Se₂. We found that the electronic state of the stoichiometric KFe₂Se₂ is far from that of the isostructural iron pnictide superconductors. Thus the main factor responsible for experimentally observed superconductivity for this material is the deficiency of potassium, i.e. the hole doping effect. On the other hand, based on the results obtained, we conclude that the tuning of the electronic system of the new K_xFe₂Se₂ superconductor in the presence of K vacancies is achieved by joint effect owing to structural relaxations and hole doping, where the structural factor is responsible for the modification of the band topology, whereas the doping level determines their filling.     

VO_2晶体电子结构及其掺杂的第一性原理研究

运用密度泛函平面波赝势(PWP)和广义梯度近似(GGA)方法,对二氧化钒(VO2)两种不同晶体电子结构进行了计算.研究了低温单斜晶型和高温四方晶型结构的VO2电子态密度(DOS)和能带(energyband)结构,通过分析发现,四方晶的金属性比较明显,这是由于电子态密度和能带结构分析结果表明不同特性产生的原因是V原子的3d电子贡献不同导致的.本文中我们还将部分O原子替换为F原子后对单斜晶替位掺杂进行了的计算讨论,本文的计算结果都较好地符合实验结果,表明密度泛函平面波赝势和广义梯度近似方法可以用来描述VO2的结构和性质.我们认为,这种方法应用于描述氧化物的电子结构和性质是一种新的探索.     

Electronic structure and Fermi surface of Bi2Sr2CaCu2O8

Applying angle-resolved photoemission spectroscopy of high angular and energy resolution we have measured the electronic structure of single crystals of Bi₂Sr₂CaCu₂O₈ near the Fermi energy. Along the high symmetry direction X a band is observed to disperse upwards and to cross the Fermi level, whose unoccupied part constitutes the hole-like carriers responsible for the superconductivity. From spectra along the M direction we find evidence for an electron pocket around the M point. The measured band widths appear to be drastically reduced compared with band structure calculations indicating strong electronic correlation effects. From the observation of Fermi-Dirac-like cut-offs in the spectra due to band crossings through the Fermi level we can confirm the existence and, in particular, the shape of the Fermi surface as calculated by band structure calculations.     

Electronic band structure,Fermi surface,structural and elastic properties of two polymorphs of MgFeSeO as possible new superconducting systems

By means of DFT-based ab initio calculations, we examine two polymorphs of the newly synthesized 1111-like MgFeSeO as possible new superconducting systems. We have found that the polymorph with blocks [MgO], where Mg atoms are placed in the centers of O₄ tetrahedra, is dynamically unstable unlike the ZrCu-SiAs-type polymorph with oxygen atoms placed in the centers of Mg₄ tetrahedra. The characterization of this material covers the structural, elastic properties, electronic band structure, density of electronic states, and Fermi surface. Our calculations suggest that a high critical temperature for MgFeSeO may be achieved as a result of electron or hole doping through ion substitutions or through creation of lattice vacancies.     

Electronic structure and optical properties of rutile RuO2 from first principles

The systematic trends of electrionic structure and optical properties of rutile (P42 /mnm) RuO2 have been calculated by using the plane-wave norm-conserving pseudopotential density functional theory (DFT) method within the generalised gradient approximation (GGA) for the exchange-correlation potential.The obtained equilibrium structure parameters are in excellent agreement with the experimental data.The calculated bulk modulus and elastic constants are also in good agreement with the experimental data and available theoretical calculations.Analysis based on electronic structure and pseudogap reveals that the bonding nature in RuO2 is a combination of covalent,ionic and metallic bonds.Based on a Kramers-Kronig analysis of the reflectivity,we have obtained the spectral dependence of the real and imaginary parts of the complex dielectric constant (ε1 and ε2,respectively) and the refractive index (n);and comparisons have shown that the theoretical results agree well with the experimental data as well.Meanwhile,we have also calculated the absorption coefficient,reflectivity index,electron energy loss function of RuO2 for radiation up to 30 eV.As a result,the predicted reflectivity index is in good agreement with the experimental data at low energies.     

Electronic structure and optical properties of TaC from the first principles calculation

The electronic and optical properties of tantalum carbide TaC have been calculated using the full-potential linearized augmented-plane-wave method within the local density approximation scheme for the exchange-correlation potential. We find that the optical spectra can be extremely sensitive to the Brillouin zone sampling. The influence of relativistic effects on the dielectric function is investigated. It is shown that the scalar-relativistic correction is much more important than spin-orbit coupling. Our results are found to be in good agreement with the available experimental data. The determinant role of a band structure computation with respect to the analysis of optical properties is discussed.     

Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

The density functional calculation is performed for centrosymmetric(La–Pm) GaO_3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA+U exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U = 0.478 Ry on the magnetic phase stability and the densities of states. LSDA+U calculation shows that the ferromagnetic(FM) state of RGaO_3 is energetically more favorable than the anti-ferromagnetic(AFM) one, except for LaGaO_3 where the NM state is the lowest in energy. The energy band gaps of RGaO_3 are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap.     

Electronic structure of PrBa2Cu3O7 after high-pressure compression from first principles

The influence of the high-pressure compression (P ? 9 GPa) on the electronic band structure, charge distribution and magnetic moments of the fully oxygenated, ideally stoichiometric PrBa₂Cu₃O₇ system was investigated. The following changes were observed as a result of the simulated compression: (i) the reduced total density of states (DOS) at the Fermi level E_F, (ii) the increased difference between spin-up and spin-down total DOS in the nearest vicinity of E_F (spin splitting), (iii) the lowered occupation of Pr 4f band crossing E_F, (iv) the stronger localization of partial charges in all atomic spheres, (v) the reduced amount of holes in the CuO₂ planes and (vi) the enhanced magnetic moments in the system, especially in the cupric-oxide planes. Our results indicate the possibility of negative pressure effect on the superconductivity in the optimally doped PrBa₂Cu₃O₇ system at the sufficiently high hydrostatic pressure.     

Electronic structure and optical properties of CdWO4 with oxygen vacancy studied from first principles

The electronic structures, dielectric functions and absorption coefficient of both perfect CdWO₄ crystal (CWO) and the CWO crystal containing oxygen vacancy (CWO: V _O) have been studied using the CASTEP code with the lattice structure optimized. The calculated total density of states (TDOS) of CWO: V _O indicates that the oxygen vacancy would introduce a new electronic state within the band gap compared with that of perfect CWO. The dielectric functions are calculated since the imaginary part of the dielectric function can reduce the optical absorption of a certain crystal, and then the absorption coefficient is calculated. The calculated absorption spectra show that CWO: V _O exhibits two absorption bands in the ultraviolet and visible region, peaking at about 3.0 eV (413 nm) and 3.5 eV (354 nm), respectively, which are in agreement with the experimental results showing that the yellow CWO has two optical absorption bands in this region peaking at around 350 nm and 400 nm respectively. It can be concluded that oxygen vacancy causes these two absorption bands. The calculations also indicate that the optical properties of CWO exhibit anisotropy, and can be explained by the anisotropy of the crystal lattice.     

Electronic and thermodynamic properties of B2-FeSi from first principles

The electronic and thermodynamic properties of B2-FeSi have been investigated using the first-principles method based on the plane-wave basis set. The calculated equilibrium lattice constant is in good agreement with available experimental and theoretical data. Our results have shown that B2-FeSi was a narrow gap semiconductor of above 0.055 eV and exhibited metallic characteristics. The density of states (DOS) can also describe orbital mixing. Using the quasi-harmonic Debye model, the thermodynamic properties of B2-FeSi have been analyzed. Variations of the Debye temperature Θ_D, thermal expansion α, heat capacity C_v, entropy S and the Grüneisen parameter γ on temperature T and pressure P were obtained successfully in the ranges of 0-2400 K and 0-140 GPa.     

Anomalies in the Fermi surface and band dispersion of quasi-one-dimensional CuO chains in the high-temperature superconductor YBa2Cu4O8

We have investigated the electronic states in quasi-one-dimensional CuO chains by microprobe angle resolved photoemission spectroscopy. We find that the quasiparticle Fermi surface consists of six disconnected segments, consistent with recent theoretical calculations that predict the formation of narrow, elongated Fermi surface pockets for coupled CuO chains. In addition, we find a strong renormalization effect with a significant kink structure in the band dispersion. The properties of this latter effect [energy scale (～40 meV), temperature dependence, and behavior with Zn-doping] are identical to those of the bosonic mode observed in CuO2 planes of high-temperature superconductors, indicating they have a common origin.