first principles electronic structure calculations
First Principles Calculation of Defect and Magnetic Structures in FeCo
... First-principles electronic structure calculations have been performed for defect and magnetic structures in ...by calculations employing supercells of various ...the ...
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The Atomic and Electronic Structure Changes Upon Delithiation of LiCoO2: From First Principles Calculations
... All calculations are performed with a 2×2×1 super cell containing 12 formula units (12Li, 12Co and ...the electronic structure, both the lattice parameters and the ionic position are fully relaxed, ...
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Unusual structural and electronic properties of porous silicene and germanene: insights from first principles calculations
... germanyne). It is found that the elemental silicyne and germanyne sheets are energetically unfavourable. However, after the C-substitution, the hybrid graphyne-like sheets (c-silicyne/c-germanyne) possess robust ...
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Local Electronic and Atomic Structure of Ce3+ Containing Fluoride/Oxide Determined by TEM EELS and First Principles Calculations
... because their phosphorescence properties are believed to make them promising candidates for white light emission devices, coupled with highly efficient light emitting diodes (LED). 5) The light emissions of fluoride and ...
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Crystal Structure and Physical Properties of HfB4 via First-Principles Calculations
... calculating the electronic localization function (ELF). The ELF is a contour plot in real space and its value is scaled between 0 and 1. ELF=1 shows the perfect localization property of covalent bonds or lone pair ...
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First Principles Enhanced Electronic Band Structure of SrTiO
... DFT+U calculations. The band structure, total and partial density of states (DOS and PDOS) were ...the calculations: DFT without U, DFT+U with calculated U through linear response theory, and DFT+U ...
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Structural, Electronic and Optical Properties of the Al2O3 Doped SiO2: First Principles Calculations
... structure provides a potential well for electron trapping. The PDOS contribution peaks in Fig. 7(a) also indicate that the wave function of the electron states should exhibit localized features. To demonstrate ...
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Spin orbit Hamiltonian for organic crystals from first principles electronic structure and Wannier functions
... test-bench structure to apply our method to a periodic structure with a large SO ...DFT calculations we have considered a simple s and p single-zeta basis set, which, in absence of SO interaction, ...
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First-principles calculations of antimony sulphide Sb2S3
... structural, electronic, as well as the optical properties of the Sb2S3, are investigated using full- potential (FP) linearized augmented plane wave (LAPW) method framed within density functional theory (DFT) via ...
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Atomically resolved STM imaging with a diamond tip: Simulation and experiment
... orbital structure of a metallic probe can induce unusual electronic effects on a subatomic scale [8, 9, 18-20], which can complicate the explanation of experimental atomically resolved ...theory ...
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First-principles study of a molecular adsorption of fluorine on monolayer MoS2
... and electronic properties of pure and F2 adsorbed monolayer MoS2 systems are ...the structure. The DOS calculations of the pure monolayer MoS2 find a band gap of ...
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Electronic and chemical properties of cyanated, halogenated and thiophene-based linear acene derivatives by first-principles calculations
... organic electronic materials with excellent electronic and chemical properties to design organic electronic ...some electronic, chemical and vibrational properties of linear acenes (from ...
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First Principles Calculations of Co Impurities and Native Defects in ZnO
... The calculated electronic structure indicates that Co impu- rities are donor-like defects, while the defects associated with oxygen excess are all acceptor-like. Therefore, Co impuri- ties themselves should ...
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First Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube
... e M ⋅ K is Momentum transition matrix element of Transition electrons. To further analyze the optical properties for the two types of Si/CNTs, Figure 6 and Figure 7 presents the real part and the imaginary part of ...
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First principles study of spin dependent transport through graphene/BNC/graphene structure
... BNC structure suspended between the graphene electrodes by first-principles ...BNC structure under the conventional periodic boundary conditions increases as the size of the graphene flake becomes ...
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Atomic and Electronic Structures of Hydrated Polymolybdates by First Principles Calculations
... structure. It is more stable than the low symmetry structure by 1.24 eV. The Ni atom in the complex is spin-polarized with antiferromagnetic coupling to the surrounding Mo atoms. It exhibits Ni(III) ...
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First Principles Calculations on the Half Metallicity of Rock Salt Ferromagnetic FeO
... NaCl structure containing four Fe-ions and four O-ions was selected and shown in Figure 1(a), where these ions were signed by the corresponding element ...calculated electronic structures of the ...
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Density Functional Theory (DFT), Structural Properties, Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
... Dioxan is a general solvent that is often used in place of glacial acetic acid when mixtures of substance easer to be counted. It is also used [1] as stabilizer in chlorinated solvents and in many organic syntheses. ...
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From materials science to astrophysics with electronic structure calculations
... the first time the detection of resveratrol-copper complexes by electrospray ionization (ESI) mass spectrometry ...The structure of these complexes can be investigated by vibrational ...and ...
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First principles study of half metallicity in semi hydrogenated BC3, BC5, BC7, and B doped graphone sheets
... interesting electronic and magnetic ...perform first principles calcula- tions to investigate the electronic structures of semi- hydrogenated BC 3 (H-BC 3 ), BC 5 (H-BC 5 ), BC 7 (H-BC 7 ...
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