35,178 Results Found

Neodymium-iron-boron magnetic oxide powders synthesized by sol–gel Pechini method were studied by using X-ray photoelectron spectroscopy (XPS) and quantum chemical modeling. The powder structure was examined by using X-ray diffraction (XRD) and...

Propylene oxide is the first and only chiral molecule to have been observed in the interstellar medium. Given the mechanisms for forming chiral species, which are important for astrobiology in understanding the origins of life, we report here an expe...

The electronic band structure, namely energy band surfaces and densities-of-states (DoS), of a hypothetical flat and ideally perfect, i.e., without any type of holes, boron sheet with a triangular network is calculated within a quasi-classical approa...

The crystal structure, electronic structure and optical properties of SmTaO₄ were identified through an experimental method and first principles calculation. X-ray powder diffraction (XRD) and a spectrophotometer were used to characterize the crystal...

The electronic structure of the GdNiGe ternary intermetallic compound was investigated in this work. We carried out the spin-polarized DFT+U calculations of its band structure within generalized gradient approximation accounting for strong electronic...

We show that a simple approach to building small computationally inexpensive clusters offers insights on specific structural motifs that stabilize the electronic structure of ZnO. All-electron calculations on Zn_iO_i needle (i = 6, 9, 12, 15, and 18) a...

Tennantite (Cu₁₂As₄S₁₃) and enargite (Cu₃AsS₄) are two important minerals that simultaneously contain copper and arsenic. Detailed studies of their structure and properties are crucial for understanding their oxidation, flotation, and leaching. This...

We report on the comprehensive experimental and theoretical studies of magnetic and electronic structural properties of the Gd_0.4Tb_0.6Co₂ compound crystallization in the cubic Laves phase (C15). We present new results and compare them to those report...

The electronic structures of the first- and second-row homonuclear diatomics, XeF₂, and the weakly bound dimers of nitric oxide and nitrogen dioxide molecules in their ground states are discussed in terms of molecular orbital (MO) theory and, where p...

Monosilicides of transition metals crystallizing in a B20 (FeSi-type) structure (space group P2 ${}_1$ 3, #198) possess a wide range of specific properties. Among them are semiconductors, metals, and paramagnetic, diamagnetic, and ferromagnetic com...

Atoms are proved to be semi-classical electronic systems in the sense of closeness of their exact quantum electron energy spectrum with that calculated within semi-classical approximation. Introduced semi-classical model of atom represents the wave f...

In this study, the ab initio and experimental results for RCuGe ternary intermetallics were reported for R = Tb, Dy, Ho, Er. Our theoretical calculations of the electronic structure, employing local spin density approximation accounting for electron&...

A comprehensive investigation of the chemical bonding, electronic structure, and spectroscopic properties of the lanarkite-type Pb₂SO₅ (PSO) structure was conducted, for the first time, using density functional theory simulations. Thus, different fun...

In this theoretical study, we investigate the effect of electron correlations on the electronic structure and magnetic properties of the full Heusler alloy Mn${}_2$NiAl in the framework of first-principles calculations. We investigate the electron correla...

The process of reconstruction of attosecond beating by interference of two-photon transitions (RABBITT) reveals the target atom electronic structure when one of the transitions proceeds from below the ionization threshold. Such an under-threshold RAB...

Electronic structure calculations in the framework of density functional theory are based on complex numerical codes which are used in a multitude of applications. Frequently, existing experimental information is used as a gauge for the reliability o...

Defect engineering has recently emerged as a cutting-edge discipline for precise modulation of electronic structures in nanomaterials, shifting the paradigm in nanoscience from passive ‘inherent defect tolerance’ to proactive ‘defec...

X-ray photoelectron spectroscopy of bovine serum albumin (BSA) in a liquid jet is used to investigate the electronic structure of a solvated protein, yielding insight into charge transfer mechanisms in biological systems in their natural environment....

Processing from solution is a crucial aspect of organic semiconductors, as it is at the heart of the promise of easy and inexpensive manufacturing of devices. Introducing alkyl side chains is an approach often used to increase solubility and enhance...

Synchronous electron diffraction/mass spectrometry was used to study the composition and structure of molecular forms existing in a saturated vapor of cobalt(II) oxopivalate at T = 410 K. It was found that monomeric complexes Co₄O(piv)₆ dominate in t...

Pyrophyllite is extensively used in the high-pressure synthesis industry as a pressure-transmitting medium because of its outstanding pressure transmission, machinability, and insulation. Therefore, the atomic structure, electronic, and mechanical be...

While it is accepted that the plastic behavior of metallic glasses is affected by their free volume content, the effect on chemical bonding has not been investigated systematically. According to electronic structure analysis, the overall bond strengt...

We present detailed first-principles density functional theory-based studies on RbRE₂Fe₄As₄O₂ (RE = Sm, Tb, Dy, Ho) hybrid 12442-type iron-based superconducting compounds with particular emphasis on competing magnetic interactions and their effect on...

Recent studies on applications of the information theoretic concepts to molecular systems are reviewed. This survey covers the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to many electron...

We have studied the electronic structure of Cu(tmdt)₂, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is stron...

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of k...

Graphene, with its excellent mechanical and electrical properties, is an ideal candidate material for constructing high-performance piezoresistive sensors. However, lattice defects inevitably introduced during its preparation and transfer processes c...

In this article, CsPbI₂Br perovskite thin films were spin-coated on FTO, on which CuPc was deposited by thermal evaporation. The electronic structure at the CsPbI₂Br/CuPc interface was examined during the CuPc deposition by in situ X-ray photoelectro...

The history of electronic structure calculations on the endohedral complexes of fullerenes is reviewed. First, the long road to the isolation of new allotropes of carbon that commenced with the seminal organic syntheses involving simple inorganic sub...

The electrical resistivity and the Hall effect of topological insulator Bi₂Te₃ and Bi₂Se₃ single crystals were studied in the temperature range from 4.2 to 300 K and in magnetic fields up to 10 T. Theoretical calculations of the electronic structure...

La₂O₃ nanoparticles stabilized on carbon nanoflake (CNF) matrix were synthesized and graphitized to produce core-shell structures La₂O₃/CNFs@C. Further oxidation of these structures by nitric acid vapors for 1, 3 or 6 h was performed, and surface-oxi...

The present work reports on the calculated electronic and magnetic structure of the binary Co-Ga system at high Co content. $\beta$-CoGa adopts a simple cubic CsCl type structure. Well-ordered CoGa does not exhibit collective magnetism but is a parama...

The electronic structure of a series perovskites ABX₃ (A = Cs; B = Ca, Sr, and Ba; X = F, Cl, Br, and I) in the presence and absence of antisite defect X_B were systematically investigated based on density-functional-theory calculations. Both cubic an...

Mg₃Sb₂-based compounds are one type of important room-temperature thermoelectric materials and the appropriate candidate of type-II nodal line semimetals. In Mg₃Sb₂-based films, compelling research topics such as dimensionality reduction and topologi...

Molybdenum lithium compounds and materials are being researched and applied in cutting-edge industries; however, their bonding has not been explored in a systematic way. The present study investigates the MoLi molecule, to shed light on its bonding....

Nowotny chimney ladder (NCL) phases are intermetallic compounds formed by transition metals and metals of groups 13 and 14. This family can be expanded by combining two p-elements from different groups with those transition metals, for which the corr...

A tight binding supercell approach is used for the calculation of the electronic structure of the (111) LaAlO${}_3$/SrTiO${}_3$ interface. The confinement potential at the interface is evaluated solving a discrete Poisson equation by means of an iterative meth...

Using density functional theory calculations, atomic and electronic structure of defects in monolayer GeS were investigated by focusing on the effects of vacancies and substitutional atoms. We chose group IV or chalcogen elements as substitutional on...

The quasi-two-dimensional van der Waals material GdTe₃ serves as a prototypical platform for studying the intricate interactions between charge density waves and antiferromagnetic, high-mobility transport. In this work, we achieve the molecular beam...

First-principles calculations based on density functional theory (DFT) were employed to investigate the binding energy, work function, electronic structure, and optical properties of carbon quantum dots (CQDs) and nitrogen-doped carbon quantum dots (...

At present, many research studies have explored the modification of Bi₄O₅Br₂, but relatively few have focused on non-metallic doping. In particular, the effect of S doping on its photocatalytic mechanism remains unclear. Hence, this study systematica...

We investigated Heusler-type Ru₂VAl, a candidate material for next-generation thermoelectric conversion, by first-principle calculations of its thermoelectric conversion properties and direct experimental observations of its electronic structures, em...

Electronic and geometric structures of metal-free, Al, Ga and In complexes with tetrapyrazinoporphyrazine (TPyzPA) and octachlorotetrapyrazinoporphyrazine (TPyzPACl₈) were investigated by density functional theory (DFT) calculations and compared in o...

Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets such as STO or contracted GTO. With another basis or for heavy elements, the pseudopotentials may appear as a practical alternative. Here,...

Manganese antimonide Mn_2−xM_xSb, where M is a 3d transition metal, is a prominent binary material due to its high Curie temperature and magnetocaloric properties accompanying the M-induced first-order phase transition for various compositions. I...

The comprehensive research of magnetic and electronic structure properties of the new class of Gd_0.4Tb_0.6(Co_1−xNi_x)₂ compounds, crystallizing in the cubic Laves phase (C15), is reported. The magnetic study was completed with electrical resistiv...

The electronic structure of model platinum-guanine and tin-guanine adducts has been studied both at semiempirical level and by using ab initio methods at the correlation level. The possible binding energies have been evaluated and most probable strus...

The structural stability, electronic structure, and elastic properties of MgZn₂, Mg₃Zn₈Ce, and Mg₄Zn₇Ce have been investigated by adopting first-principles calculations methods based on density functional theory. The calculated lattice parameters agr...

γ-TiAl alloy is a lightweight high-temperature structural material, featuring low density, excellent high-temperature strength, creep resistance, etc. It is a key material in the aerospace field. However, the essential defects of γ-TiAl a...

An Electronic Medical Record (EMR) is a patient’s database record that can be transmitted securely. There are a diversity of EMR systems for different medical units to choose from. The structure and value of these systems is the focus of this q...