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Search results for: ELECTRONIC STRUCTURE AND DENSITY
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Crystal structure and electronic structure of CePt2In7
PublicationWe report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt–In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of...
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Electronic structure of TbBa2Cu3O7
PublicationW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej hipotetycznego materiału TbBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Tb zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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Electronic structure of CeBa2Cu3O7.
PublicationPrzeprowadzono obliczenia ab initio struktury elektronowej związku CeBa2Cu3-O7(Ce123) metodą LAPW oraz porównano z analogicznymi strukturami otrzymanymi dla YBa2Cu3O7 (Y123), NdBa2Cu3O7(Nd123) i PrBa2Cu3O7(Pr123). Wszystkie wyliczone struktury pasmowe są zasadniczo podobne. W pracy postawiono hipotezę dotyczącą korelacji pomiędzy silnym rozszczepieniem spinowym w Pr123 i Ce123a niestabilnością strukturalną tych układów.
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Superconducting properties and electronic structure of NaBi
PublicationResistivity, dc magnetization, and heat capacity measurements are reported for superconducting NaBi. Tc, the electronic contribution to the specific heat γ, the ΔCp/γTc ratio, and the Debye temperature are found to be 2.15 K, 3.4 mJ mol−1 K−2, 0.78, and 140 K respectively. The calculated electron–phonon coupling constant (λep = 0.62) implies that NaBi is a moderately coupled superconductor. The upper critical field and coherence...
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Bulk properties and electronic structure of PuFeAsO
PublicationW pracy zamieszczone wyniki badań krystalograficznych, pomiarów ciepła właściwego i podatności magnetycznej na nowym związku PuFeAsO. PuFeAsO jest antyferromagnetykiem z T_N = 50 K.
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Bulk properties and electronic structure of PuFeAsO
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On the electronic structure of methyl butyrate and methyl valerate
PublicationWe present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded...
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On the electronic structure of methyl butyrate and methyl valerate
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Electronic structure of multiwall boron nitride nanotubes
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Physical properties and electronic structure of La3Co and La3Ni intermetallic superconductors
PublicationLa3Co and La3Ni are reported superconductors with transition temperatures of 4.5 and 6 K, respectively. Here, we reinvestigate the physical properties of these two intermetallic compounds with magnetic susceptibility χ, specific heat Cp and electrical resistivity ρ measurements down to 1.9 K. Although bulk superconductivity is confirmed in La3Co, as observed previously, only a trace of it is found in La3Ni, indicating that the...
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Revisiting properties of CaCoSinO2n+2. Crystal and electronic structure
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Structure and elastic properties of Mg(OH)2from density functional theory
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Electronic structure and charge distribution in DyBa2Cu3O7: The ab initio approach
PublicationW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej nadprzewodzącego materiału DyBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Dy zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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Antimony substituted lanthanum orthoniobate proton conductor – structure and electronic properties.
PublicationX‐ray and neutron diffraction have been utilized to analyze the crystalline and electronic structure of lanthanum orthoniobate substituted by antimony. Using X‐ray absorption spectroscopy and photoelectron spectroscopy, changes in the electronic structure of the material upon substitution have been analyzed. The structural transition temperature between fergusonite and scheelite phases for 30 mol% antimony substitution was found...
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The electronic structure of p-xylylene and its reactivity with vinyl molecules
PublicationThe electronic states of p-xylylene molecule were described at the multi-configurational CASSCF/MRMP2 level of theory. The closed-shell singlet state representing the quinoidal p-xylylene molecule was pre-dicted to be the ground electronic state whereas the triplet (benzoidal) and the singlet open-shell states were found to be much higher in energy (by 159 and 423 kJ/mol, respectively, as found at the CASSCF(8,8)/6-31+G(d) level)....
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Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
PublicationThe electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT +HIA, and DFT+ED). The influence of the electron correlations and the spin-orbit coupling on the magnetic properties has been examined. The DFT+U method predicts both atoms to carry local magnetic moments (spin and orbital) contrary to a nonmagnetic...
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Electronic structure and time-dependent description of rotational predissociation of LiH
PublicationThe adiabatic potential energy curves of the ^1Sigma+ and ^1Pi states of the LiH molecule were calculated. They correlate asymptotically to atomic states, such as 2s + 1s, 2p + 1s, 3s + 1s, 3p + 1s, 3d + 1s, 4s + 1s, 4p + 1s and 4d + 1s. A very good agreement was found between our calculated spectroscopic parameters and the experimental ones. The dynamics of the rotational predissociation process of the 1^1Pi state were studied...
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Electronic structure and rovibrational predissociation of the 2^1Π state in KLi
PublicationAdiabatic potential energy curves of the 3^1Σ^+, 3^3Σ^+, 2^1Π and 2^3Π states correlating for large internuclear distance with the K(4s) + Li(2p) atomic asymptote were calculated. Very good agreement between the calculated and the experimental curve of the 2^1Π state allowed for a reliable description of the dissociation process through a small (∼20 cm−1 for J = 0) potential energy barrier. The barrier supports several rovibrational...
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Electronic structure of PrBa2Cu3O7 after high-pressure compressionfrom first principles
PublicationW pracy zbadano wpływ ściskania wysokociśnieniowego (P=9GPa) na elektronową strukturę pasmową, rozkład ładunku i momenty magnetyczne w pełni utlenionego stechiometrycznego układu PrBa2Cu3O7. Zaobserwowano następujące zmiany wywołane ściskaniem: (1) zmniejszoną gęstość stanów (DOS) na poziomie Fermiego Ef, (2) zwiększona różnicę pomiędzy wartościami DOS dla stanów "spin-up" i "spin-down" w najbliższym otoczeniu Ef, (3) zmniejszone...
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Effects of Coulomb interaction on the electronic structure and lattice dynamics of the Mott insulatorFe2SiO4spinel
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublicationDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Electronic structure and optical properties of boron doped single-wall carbon nanotubes
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The Righi-Leduc effect: on evidence of two-band electronic structure in Nd1.86Ce0.14CuO4-y.
PublicationPrzedstawiono badania temperaturowe zależności oporu elektrycznego, efektu Halla (RH), przewodnictwa cieplnego (k) i współczynnika Righi-Leduc(SRL). Badania wykazały, że współczynnik RL> 0 w szerokim zakresie temperatur RH zmienia znak dwukrotnie w T=50 i 250K. Niezgodność znaków SRL i RH jednoznacznie wskazuje obecność w materiale nośników obu znaków tzn. n- i p- typu. W pracy pokazano, że transport ciepła zdominowany jest przez...
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Combined Spectroscopic Methods of Determination of Density of Electronic States: Comparative Analysis of Diffuse Reflectance Spectroelectrochemistry and Reversed Double-Beam Photoacoustic Spectroscopy
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The changes of crosslink density of polyurethanes synthesised with using recycled component. Chemical structure and mechanical properties investigations.
PublicationThis paper aims at the utilisation of glycerolysate (Gly) obtained in polyurethane recycling process by means of crude glycerine, which has in its structure hydroxyl end groups that allow for further processing. Polyurethanes (PUs) were synthesised using prepolymer method with the mixture of neat polyol and glycerolysate, in different ratios, with 4,4-diphenylmethane diisocyanate (MDI). The prepolymer was subsequently extended...
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Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 ( M = Sr, Ba)
PublicationIntermetallics are an important playground to stabilize a large variety of physical phenomena, arising from their complex crystal structure. The ease of their chemical tunabilty makes them suitable platforms to realize targeted electronic properties starting from the symmetries hidden in their unit cell. Here, we investigate the family of the recently discovered intermetallics MCo2Al9 (M=Sr, Ba) and we unveil their electronic structure....
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Effect of Electron Beam Power Density on the Structure of Titanium Under Non-Vacuum Electron-Beam Treatment
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Relationship between electronic structure and geometry of silanethiols and their derivatives. Elucidation of copper group silanethiolates
PublicationWyznaczono strukturę elektronową wybranych silanotioli X3SiSH (dla X=H, C2H5, OCH3, F, Cl i Br) oraz powstalych z nich anionów. Geometrię i funkcje falowe wyznaczono przy użyciu teorii funcjonałów gęstości elektronowej DFT. Przeanalizowano wpływ efektów anomerycznych oraz wielkości calki nakładania sigma(Si-S) na obserwowane skrócenie wiązania Si-S przy deprotonowaniu silanotioli. Podano nowe wyjaśnienie wyjątkowo niskiej kwasowości...
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Complementarity of Electronic and Vibrational Circular Dichroism Spectroscopy in Structure Determination of Vic-Amino Alcohols
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Anion–π recognition between [M(CN)6]3− complexes and HAT(CN)6: structural matching and electronic charge density modification
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy
PublicationEffects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy ( TaNb ) 0.67 ( HfZrTi ) 0.33 are studied in the pressure range 0–100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen...
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Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications
PublicationOver the past few years, metal halide perovskite solar cells have made significant advances. Currently, the single-junction perovskite solar cells reach a conversion efficiency of 25.7%. Perovskite solar cells with a wide band gap can also be used as top absorber layers in multi-junction tandem solar cells. We examined the dynamical and thermal stability, electronic structure, and optical features of In2PtX 6 (X = Cl, Br, and I)...
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Exploring of electronic structure of nitrogen-modified TiO2 photocatalysts through photocurrent and surface photovoltage studies
PublicationPrzeprowadzono pomiary fotonapięcia powierzchniowego i fotoprądu w obecności różnych reduktorów celem otrzymania eksperymentalnego potwierdzenia położenia pasma walencyjnego w strukturze elektronowej tlenku tytanu(IV) modyfikowanego azotem. Zaobserwowano silne sprzężenie poziomów N 2p i O 2p, którego konsekwencją jest powstanie nowego pasma walencyjnego
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Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization
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Influence of an Electronic Structure of N-TiO2 on Its Photocatalytic Activity towards Decomposition of Acetaldehyde under UV and Fluorescent Lamps Irradiation
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Structure and the space vector modulation for a medium-voltage power-electronic-transformer based on two seven-level cascade H-bridge inverters
PublicationThis study presents the structure and the space vector pulse-width modulation (SVPWM) for power electronic transformer (PET) based on two seven-level cascade H-bridge (CHB) inverters. The DC links of CHB inverters are coupled with nine dual-active bridge (DAB) converters with medium-frequency transformers. The DC-link voltages are equalised with two methods – through the control of DAB voltages...
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Minimal parameter implicit solvent model for ab initioelectronic-structure calculations
PublicationAbstract - We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate...
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization
PublicationWith the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature...
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Arbutin: Isolation, X-ray structure and computional studies
PublicationArbutin, an active component originated from Serratula quinquefolia for skin-whitening use and treating skin related allergic inflammation, was characterized by microanalysis, FTIR, UV-Vis, multinuclear NMR spectroscopy, and single crystal X-ray diffraction method. The geometries of the studied compound were optimized in singlet states using the density functional theory (DFT) method with B3LYP functional. Electronic spectra were...
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Weak localization competes with the quantum oscillations in a natural electronic superlattice: The case of Na1.5(PO2)4(WO3)20
PublicationWe report an investigation of the combined structural and electronic properties of the bronze Na1.5(PO2)4(WO3)20. Its low-dimensional structure and possible large reconstruction of the Fermi surface due to charge density wave instability make this bulk material a natural superlattice with a reduced number of carriers and Fermi energy. Signatures of multilayered two-dimensional (2D) electron weak localization are consequently reported,...
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Structure of liquid gold from tight-binding driven molecular-dynamics
PublicationPraca przedstawia wyniki symulacji ciekłego złota w nadkomórce periodycznej przy użyciu stworzonego przez autorów programu komputerowego, za pomocą połączonych metod dynamiki molekularnej (MD) i ciasnego wiązania (TB). Omówiono strukturę tak symulowanej cieczy, porównując ją z dostępnymi danymi doświadczalnymi oraz wynikami innych symulacji, pod kątem radialnej i kątowej funkcji rozkładu i elektronowej gęstości stanów.A tight-binding...
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Evolution of charge density wave order in continuous solid solutions Lu(Ni1-xCox)C2
PublicationPseudo-ternary solid solutions, Lu(Ni1-xCox)C2 (0 ≤ x ≤ 1), were studied by means of powder X-ray diffraction, differential thermal analysis as well as electrical resistivity and heat capacity measurements. The crystal structure of the Lu(Ni1-xCox)C2 series, as investigated by means of X-ray powder diffraction, is of structure type CeNiC2, space group Amm2, Pearson symbol oS8. The structural analysis reveals a non-monotonous evolution,...
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Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations
PublicationThe hypothetical stoichiometric CeBa2Cu3O7 (Ce123) compound, which has not been synthesized as a single phase yet, was studied by the density functional theory (DFT). We utilized a method which merges the local spin density approximation (LSDA) with the dynamical mean-field theory (DMFT) to account for the electronic correlations. The LSDA+DMFT calculations were performed in the high-temperature range. The particular emphasis was...
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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
PublicationWe report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected...
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Spin-Resolved Band Structure of Hoffman Clathrate [Fe(pz)2Pt(CN)4] as an Essential Tool to Predict Optical Spectra of Metal–Organic Frameworks
PublicationParamount spin-crossover properties of the 3D-Hoffman metalorganic framework (MOF) [Fe(pz)2Pt(CN)4] are generally described on the basis of the ligand field theory, which provides adequate insight into theoretical and simulation analysis of spintronic complexes. However, the ligand field approximation does not take into account the 3D periodicity of the actual complex lattice and surface effects and therefore cannot predict a full-scale...
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublicationIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Site-selective magnetic order of neptunium inNp2Ni17
PublicationWe present the results obtained by superconducting quantum interference device (SQUID) magnetometry, specific heat, and Mossbauer spectroscopy measurements carried out on Np2Ni17 polycrystalline samples. We show that long-range magnetic order, with a moment mu((2b)) similar to 2.25 mu(B), occurs below T-N = 17.5 K on the Np (2b) sites. A nontrivial situation is observed in that the other Np sites (2d) do not take part to the order...