Electronic Band Structure and Heat Capacity Calculation of Some TlX (X = Sb, Bi) Compounds

The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA) has been used to calculate structural and electronic properties of thallium pnictides TlX (X = Sb, Bi). As a function of volume, the total energy is evaluated. Apart from this, equilibrium lattice parameter, bulk modulus, first order derivative, electronic and lattice heat co-efficient, Debye temperature and Grüneisen constants, band structure and density of states are calculated. From energy band diagram, we observed metallic behaviour in TlSb and TlBi compounds. The equilibrium lattice constants agreed well with the available data.

Mechanism investigation of A-site doping on modulating electronic band structure and photocatalytic performance towards CO_(2) reduction of LaFeO_(3) perovskite

Three kinds of metal atoms with different valence electronic configurations,Bi(6s^(2)6p^(3)),Y(4d^(1)5s^(2)),and Ce(4f^(1)5d^(1)6s^(2)),were selected to investigate the effect of A-site(La^(3+))doping on electronic band structure,photoelectric properties,and photocatalytic performance of LaFeO_(3) perovskite.It was identified that the Bi doped LaFeO_(3) presented significantly improved photocatalytic activity towards the reduction of CO_(2),while the Y or Ce doped LaFeO_(3) displayed decreased photocatalytic activity compared to the pristine LaFeO_(3).It was revealed that doping of all the three metal atoms resulted in narrowed band gap and thus extended light absorption of LaFeO_(3) by lowering its conduction band minimum(CBM).The recombination rate and mobility of the charge carriers were represented by the relative effective mass(D)between holes and electrons for pristine and A-site doped LaFeO_(3).The doping of Bi resulted in increased D value,attributed to the Bi 6s electron states at the valence band maximum(VBM),and thus promoted separation and transfer of the charge carriers and improved photocatalytic activity of LaFeO_(3).In contrast,the doping of Ce resulted in significantly decreased D value,induced by the highly localized Ce 4f hole states at the CBM,and thus higher recombination rate of the charge carriers and decreased photocatalytic activity of LaFeO_(3).Furthermore,the Y doped LaFeO_(3) with a slightly decreased D value presented slightly increased recombination rate of the charge carriers and thus decreased photocatalytic activity.Such a work provides new insights into the A-site doping in LaFeO_(3) perovskite,which should be helpful for optimizing the electronic band structure and activity of perovskite-type photocatalysts at atomic level.

Electronic band structure from first-principles Green’s function approach:theory and implementations

Electronic band structure is one of the most important intrinsic properties of a material,and is in particular crucial in electronic,photo-electronic and photo-catalytic applications.Kohn-Sham Density-functional theory(KS-DFT)within currently available local or semi-local approximations to the exchange-correlation energy functional is problematic for the description of electronic band structure.Many-body perturbation theory based on Green’s function(GF)provides a rigorous framework to describe excited-state properties of materials.The central ingredient of the GF-based many-body perturbation theory is the exchangecorrelation self-energy,which accounts for all nonclassical electron-electron interaction effects beyond the Hartree theory,and formally can be obtained by solving a set of complicated integro-differential equations,named Hedin’s equations.The GW approximation,in which the self-energy is simply a product of Green’s function and the screened Coulomb interaction(W),is currently the most accurate first-principles approach to describe electronic band structure properties of extended systems.Compared to KS-DFT,the computational efforts required for GW calculations are much larger.Various numerical techniques or approximations have been developed to apply GW for realistic systems.In this paper,we give an overview of the theory of first-principles Green’s function approach in the GW approximation and review the state of the art for the implementation of GW in different representations and with different treatment of the frequency dependence.It is hoped that further methodological developments will be inspired by this work so that the approach can be applied to more complicated and scientifically more interesting systems.

The electronic structure of Nb＿3Al/Nb＿3Sn, a new test case for flat/steep band model of superconductivity

In this work, we choose Nb3Al/Nb3Sn as a new test case for flat/steep band model of superconductivity. Based on the density functional theory in the generalized gradient approximation, the electronic structure of Nb3Al/ Nb3Sn has been studied. The obtained results agree well with those of the earlier studies and show clearly fiat bands around the Fermi level. The steep bands as characterized in this work locate around the M point in the first Brillouin zone. The obtained results reveal that Nb3Al/Nb3Sn fits more to the ＂Flat/steep＂ band model than to the van-Hove singularity scenario. The fiat/steep band condition for superconductivity implies a different thermodynamic behavior of superconductors other than that predicted from the conventional BCS theory. This observation sets up an indicator for selecting a suitable superconductor when its large-scale industrial use is needed, for example, in superconducting maglev system or ITER project.

Electronic structure calculations of rare-earth intermetallic compound YAg using ab initio methods

The structural, elastic and electronic properties of YAg-B2（CsCl） were investigated using the first-principles calculations. The energy band structure and the density of states were studied in detail, including partial density of states （PDOS）, in order to identify the character of each band. The structural parameters （lattice constant, bulk modulus, pressure derivative of bulk modulus） and elastic constants were also obtained. The results were consistent with the experimental data available in the literature, as well as other theoretical results.

Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY_(1-x) O_x(Y = S,Se,Te) semiconductors by first-principles calculations

The structural, energetic, and electronic properties of lattice highly mismatched ZnY1-xOx （Y = S, Se, Te） ternary alloys with dilute O concentrations are calculated from first principles within the density functional theory. We demonstrate the formation of an isolated intermediate electronic band structure through diluted O-substitute in zinc-blende ZnY （Y = S, Se, Te） at octahedral sites in a semiconductor by the calculations of density of states （DOS）, leading to a significant absorption below the band gap of the parent semiconductor and an enhancement of the optical absorption in the whole energy range of the solar spectrum. It is found that the intermediate band states should be described as a result of the coupling between impurity O 2p states with the conduction band states. Moreover, the intermediate bands （IBs） in ZnTeO show high stabilization with the change of O concentration resulting from the largest electronegativity difference between O and Te compared with in the other ZnSO and ZnSeO.

Exotic electronic states in the world of flat bands:From theory to material

It has long been noticed that special lattices contain single-electron flat bands （FB） without any dispersion. Since the kinetic energy of electrons is quenched in the FB, this highly degenerate energy level becomes an ideal platform to achieve strongly correlated electronic states, such as magnetism, superconductivity, and Wigner crystal. Recently, the FB has attracted increasing interest because of the possibility to go beyond the conventional symmetry-breaking phases towards topologically ordered phases, such as lattice versions of fractional quantum Hall states. This article reviews different aspects of FBs in a nutshell. Starting from the standard band theory, we aim to bridge the frontier of FBs with the textbook solid- state physics. Then, based on concrete examples, we show the common origin of FBs in terms of destructive interference, and discuss various many-body phases associated with such a singular band structure. In the end, we demonstrate real FBs in quantum frustrated materials and organometallic frameworks.

Electronic structure and optical properties of the red and yellow mercuric iodides

With the help of the ab initio full-potential linearized augmented plane wave （FPLAPW） method, calculations of the electronic structure and linear optical properties are carried out for red HgI2 and yellow HgI2. It is found that the red HgI2 has a direct gap of 1.22834 eV and the yellow HgI2 has an indirect gap of 2.11222 eV. For the red HgI2, the calculated optical spectra are qualitatively in agreement with the experimental data. Furthermore, the origins of the different peaks of ε2（ω） are discussed. Our calculated anisotropic dielectric function of the red HgI2 is a nice match with the experimental results. Our calculated results are able to reproduce the overall trend of the experimental reflectivity spectra. Although no comparable experimental and theoretical results are available, clearly, the above proves the reliability of our calculations, suggesting that our calculations should be convincing for the yellow HgI2. Finally, the different optical properties are discussed.

Density functional theory analysis of electronic structure and optical properties of La-doped Cd_2SnO_4 transparent conducting oxide

The electronic structural, effective masses of carriers, and optical properties of pure and La-doped Cd2SnO4 are calculated by using the first-principles method based on the density functional theory. Using the GGA＋U method, we show that Cd2SnO4 is a direct band-gap semiconductor with a band gap of 2.216 eV, the band gap decreases to 2.02 eV and the Fermi energy level moves to the conduction band after La doping. The density of states of Cd2SnO4 shows that the bottom of the conduction band is composed of Cd 5s, Sn 5s, and Sn 5p orbits, the top of the valence band is composed of Cd 4d and O 2p, and the La 5d orbital is hybridized with the O 2p orbital, which plays a key role at the conduction band bottom after La doping. The effective masses at the conduction band bottom of pure and La-doped Cd2SnO4 are 0.18m0 and 0.092m0, respectively, which indicates that the electrical conductivity of Cd2SnO4 after La doping is improved. The calculated optical properties show that the optical transmittance of La-doped Cd2SnO4 is 92%, the optical absorption edge is slightly blue shifted, and the optical band gap is increased to 3.263 eV. All the results indicate that the conductivity and optical transmittance of Cd2SnO4 can be improved by doping La.

Synthesis,Crystal and Electronic Structure of Ba_3ZnSb_2O_9 with the 6H-perovskite-type Structure

Crystals of Ba3ZnSb2O9 have been grown by a high-temperature solid-state reaction and characterized by single-crystal X-ray diffraction.Ba3ZnSb2O9 crystallizes in the hexagonal P63/mmc space group with a = 5.8663（4）,c = 14.478（2） ,V = 431.49（8） 3,Z = 2 and R（all data） = 0.0167.The structure of Ba3ZnSb2O9 consists of pairs of face-sharing Sb2O9 bi-octahedra connected via corners with two single layers of mutually isolated ZnO6 octahedra.Each Ba2＋ ion is bonded to 12 oxygen atoms.The UV-vis absorption spectrum of the compound has been investigated.Additionally,the calculations of band structure and density of states have also been performed with density functional theory method.The obtained results tend to support the experimental data of the absorption spectrum.

A Study on Molybdenite Electronic Structure

he present paper covers thedectronic structure of Molybdenite(MoS_2)with layer structure studied using tight-binding energy band structure calculation and localization molecular orbital CNDO/2 method,and the bonding characters of Mo-- Mo,S--S and Mo==Satomic pairs in MoS_2 crystal are discussed.

Band Structures and Two-photon Absorption of ZnGeP_2 and AgGaS_2 Crystals

Band structure and bonding properties have been investigated in terms of periodic density functional theory（DFT） method,and two-photon absorption（TPA） spectra have been simulated by two-band model for ZnGeP2 and AgGaS2 crystals.It has been predicted that the AgGaS2 crystal has a wider window of nonlinear transmission,and the laser pumping energy larger than 1.02 and 1.35 eV will lead to deleterious TPA of higher nonlinear effect for ZnGeP2 and AgGaS2 crystals,respectively.Electron origin of TPA for them is also discussed.

Decade Milestone Advancement of Defect-Engineered g-C_(3)N_(4) for Solar Catalytic Applications

Over the past decade, graphitic carbon nitride(g-C_(3)N_(4)) has emerged as a universal photocatalyst toward various sustainable carbo-neutral technologies. Despite solar applications discrepancy, g-C_(3)N_(4) is still confronted with a general fatal issue of insufficient supply of thermodynamically active photocarriers due to its inferior solar harvesting ability and sluggish charge transfer dynamics. Fortunately, this could be significantly alleviated by the “all-in-one” defect engineering strategy, which enables a simultaneous amelioration of both textural uniqueness and intrinsic electronic band structures. To this end, we have summarized an unprecedently comprehensive discussion on defect controls including the vacancy/non-metallic dopant creation with optimized electronic band structure and electronic density, metallic doping with ultraactive coordinated environment(M–N_(x), M–C_(2)N_(2), M–O bonding), functional group grafting with optimized band structure, and promoted crystallinity with extended conjugation π system with weakened interlayered van der Waals interaction. Among them, the defect states induced by various defect types such as N vacancy, P/S/halogen dopants, and cyano group in boosting solar harvesting and accelerating photocarrier transfer have also been emphasized. More importantly, the shallow defect traps identified by femtosecond transient absorption spectra(fs-TAS) have also been highlighted. It is believed that this review would pave the way for future readers with a unique insight into a more precise defective g-C_(3)N_(4) “customization”, motivating more profound thinking and flourishing research outputs on g-C_(3)N_(4)-based photocatalysis.

Elastic, thermodynamic, electronic, and optical properties of recently discovered superconducting transition metal boride NbRuB:An ab-initio investigation

The elastic, thermodynamic, electronic, and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB, are investigated using the density functional formalism. Both generalized gradient approximation （GGA） and local density approximation （LDA） are used for optimizing the geometry and for estimating various elastic moduli and constants. The optical properties of NbRuB are studied for the first time with different photon polarizations. The frequency （energy） dependence of various optical constants complement quite well the essential features of the electronic band structure calculations. Debye temperature of NbRuB is estimated from the thermodynamical study. All these theoretical estimates are compared with published results, where available, and discussed in detail. Both electronic band structure and optical conductivity reveal robust metallic characteristics. The NbRuB possesses significant elastic anisotropy. Electronic features, on the other hand, are almost isotropic in nature. The effects of electronic band structure and Debye temperature on the emergence of superconductivity are also analyzed.

Determination of the surface states from the ultrafast electronic states in a thermoelectric material

We reveal the electronic structure in Yb Cd_(2)Sb_(2),a thermoelectric material,by angle-resolved photoemission spectroscopy(ARPES)and time-resolved ARPES(tr ARPES).Specifically,three bulk bands at the vicinity of the Fermi level are evidenced near the Brillouin zone center,consistent with the density functional theory(DFT)calculation.It is interesting that the spin-unpolarized bulk bands respond unexpectedly to right-and left-handed circularly polarized probe.In addition,a hole band of surface states,which is not sensitive to the polarization of the probe beam and is not expected from the DFT calculation,is identified.We find that the non-equilibrium quasiparticle recovery rate is much smaller in the surface states than that of the bulk states.Our results demonstrate that the surface states can be distinguished from the bulk ones from a view of time scale in the nonequilibrium physics.

Structural,electronic and elastic properties of YCu from first principles

The structural, electronic and elastic properties of YCu compound in the B2 （CsCl） phase were investigated using the density functional theory （DFT） within the generalized gradient approximation （GGA）. The electronic density of states （DOS） obtained in this way accorded weU with the results of a recent study utilizing the full-potential linearized augmented plane wave （FLAPW） method. We also found that the density of d-states at the Fermi energy was low. The calculated equilibrium properties such as lattice constant, bulk modulus and its first derivative, and the elastic constants were in good agreement with experimental and theoretical results.

Effects of Internal Relaxation under Inplane Strain on the Structural,Electronic and Optical Properties of Perovskite BaZrO3

We present the specific ab-initio calculations that detail the variations of perovskite BaZrO3 caused by in-plane strain. Specifically, the internal relaxation, which was not captured in the widely used biaxial strain model, was included in a complementary manner to lattice relaxation. Density functional theory as well as a hybrid functional method based on a plane wave basis set was employed to calculate the lattice structure, elastic constants, electronic properties and optical properties of perovskite BaZrO3. The lattice parameter c exhibited a clear linear dependence on the imposed in-plane strain, but the Poisson＇s ratio caused by internal relaxation was smaller than the elastic deformation, indicating an ＂inelastic＂ or ＂plastic＂ relaxation manner caused by the introduction of internal relaxation. As a result, the related electronic and optical properties of perovskite BaZrO3 were also strongly affected by the in-plane strain, which revealed an effective way to adjust the properties of perovskite BaZrO3 via internal relaxation.

Theoretical Investigation of Structural, Electronic, and Mechanical Properties of Two Dimensional C, Si, Ge, Sn

In this article, we investigate the predictions of the first principles on structural stability, electronic and mechanical properties of 2D nanostructures: graphene, silicene, germanene and stenane. The electronic band structure and density of states in all these 2D materials are found to be generic in nature. A small band gap is generated in all the reported materials other than graphene. The linearity at the Dirac cone changes to quadratic, from graphene to stenane and a perfect semimetalicity is exhibited only by graphene. All other 2D structures tend to become semiconductors with an infinitesimal band gap. Bonding characteristics are revealed by density of states histogram, charge density contour, and Mulliken population analysis. Among all 2D materials graphene exhibits exotic mechanical properties. Analysis by born stability criteria and the calculation of formation enthalpies envisages the structural stability of all the structures in the 2D form. The calculated second order elastic stiffness tensor is used to determine the moduli of elasticity in turn to explore the mechanical properties of all these structures for the prolific use in engineering science. Graphene is found to be the strongest material but brittle in nature. Germanene and stenane exhibit ductile nature and hence could be easily incorporated with the existing technology in the semiconductor industry on substrates.

Synthesis,Crystal Structure,and Optical Property of Zero-dimensional Quaternary Thioborate：Ba9B3GaS15

A new zero-dimensional（0D） thioborate Ba_9B_3GaS_（15） has been discovered by conventional high-temperature solid-state reaction. The compound crystallizes in orthorhombic space group Pbca with a = 8.4759（8）,b = 22.266（2）,c = 31.426（3） ？,V = 5931（2） ？~3,Z = 8,Mr = 1819.11,Dc = 4.075 g/cm3,μ = 13.684 mm^（-1）,F（000） = 6320,S = 1.034,（Δρ）max = 5.039,（Δρ）min = –5.409 e/？~3,the final R = 0.0362 and w R = 0.1053 for 19243 observed reflections with I 〉 2σ（I）. The structure is constructed by discrete [BS_3]^（3–） trigonal planes and isolated [GaS_4]^（5–） tetrahedra with Ba^（2＋） and isolated S^（2–） filled among them. The UV-Vis-near-IR spectrum reveals a wide band gap of 3.15 eV that agrees with the electronic structure calculation.

First-principles calculations of structural and electronic properties of Tl_xGa_(1-x)As alloys

The zincblende ternary alloys Tl_xGa_（1-x） As（0 〈 x 〈 1） are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation. To model the alloys,16-atom supercells with the 2 × 2 × 2 dimensions are used and the dependency of the lattice parameter, bulk modulus,electronic structure, energy band gap, and optical bowing on the concentration x are analyzed. The results indicate that the ternary Tl_xGa_（1-x） As alloys have an average band gap bowing parameter of 4.48 eV for semiconductor alloys and 2.412 eV for semimetals. It is found that the band gap bowing strongly depends on composition and alloying a small Tl content with GaAs produces important modifications in the band structures of the alloys.