First-principles calculation
First Principles Calculation of the Structure and Dielectric Properties of Bi2Ti2O7
... from first principles calculations may be expected since they tend to predict vibrational mode frequencies lower than experimental values, when a DFT hamiltonian is used; furthermore, sintered materials may ...
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First Principles Calculation of Thermal Expansion of Carbon and Boron Nitrides Based on Quasi Harmonic Approximation
... shown for several temperatures. The weighting factor is a function of frequency and temperature and represents how many phonon states are excited and contribute to lattice heat capacity. The weighting factor decreases ...
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Interaction between Substitutional and Interstitial Elements in α iron Studied by First principles Calculation
... shows a rather strong attractive interaction between the C atom and the early 3d transition metal elements of Ti, V, Cr and Mn, while a weak repulsive interaction is obtained by the calculation. In other words, ...
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Strain Tunable Electronic Properties and Band Alignments in GaTe/C2N Heterostructure: a First Principles Calculation
... In our research, we perform first-principles calculations by using the Vienna ab initio simulation package (VASP) [34]. A plane-wave basis set with a kinetic energy cut- off of 500 eV and ...
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First Principles Calculation of Grain Boundary Excess Volume and Free Volume in Nanocrystalline and Ultrafine Grained Aluminum
... correlation energy was given by the GGA proposed by Perdew et al. (PW91) in the DFT. 40) The ultra-soft pseudopotential implemented in the CASTEP was used for aluminum. 41) A cut-off energy of 280 eV for the plane-wave ...
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First Principles Calculation of Fe L2,3 edge X ray Absorption Near Edge Structures of Iron Oxides
... present calculation, only Fe 2p orbitals and MO mainly composed of Fe 3d orbitals were considered explicitly, since the CI calculation for all N electrons in the cluster requires prohibitive computational ...
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Energetic Stability and Thermoelectric Property of Alkali Metal Encapsulated Type I Silicon Clathrate from First Principles Calculation
... In this study, several possible combinations of guest and substitutional atoms for the Type-I Si clathrate and their thermoelectric properties were systematically investigated using first-principles ...
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First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)6] Prussian blue analogue
... than has been observed in other SCO materials [36-39]. The current approach is based upon solid-state hybrid DFT calculations, and includes, we believe for the first time, a separate account of the clamped nuclei ...
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Magnetic State of Components of Fe-Mn Alloys and Mixing energy: First-Principles Calculation
... the calculation results reduced to the averaging of electronic and magnetic characteristics of the selected irreducible variants in accordance with their probabilities, which permitted us to perform this procedure ...
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First Principles Calculation of CO and H2 Adsorption on Strained Pt Surface
... calculation reveals that the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccu- pied molecular orbital (LUMO) of a CO molecule should be accurately estimated for CO adsorption ...
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First Principles Calculation of Defect and Magnetic Structures in FeCo
... required. First-principles calculations for defects provide not only electronic structures but also calculated values of several properties that can be directly compared with experimental ...
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Synthesis of gamma and theta alumina phases complemented with first principles calculation
... much attention because of its high specific surface area and a large number of defects in its crystalline structure, which make it widely applicable in ceramic applications. In this study, co-precipitation technique was ...
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Thermoelectric Properties of Ce3Te4 under High Pressure: First Principles Calculation
... form looks like the Dirac delta function. The calculation of PDOS indicates that this peak is provided by the f electrons of the Ce atom. This phenomenon meets the requirements of Mahan-Sofos theory for the ...
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First Principles Calculation of Defect Structure in Non stoichiometric CoAl and CoTi
... First-principles electronic structure calculations have been performed for defect structure in non-stoichiometric CoAl and CoTi. In order to determine the type of constitutional defects, the compositional ...
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THE EFFECT OF LUMINESCENT PROPERTIES OF ZN3V2O8 PHOSPHOR WITH CALCINATION TEMPERATURE AND FIRST-PRINCIPLES CALCULATION.
... spectrum range between 420-690nm, the peak at 550nm wavelength, the light emitting area covering the wavelength of visible light can be used as white light. From the diele[r] ...
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First Principles Calculation of L10 Disorder Phase Boundary in Fe Pd System
... phenomenological calculation is not fully ...potential. First off, Lennard-Jones parameters to be determined heavily depend on the experimental data of lattice constants, heats of formation etc at the ground ...
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First Principles Calculation of Point Defects in Uranium Dioxide
... there is a large discrepancy in the values of formation energy between the two calculations, particularly for the U-vacancy; our value is about double that of Freyss et al.’s value, and moreover, Freyss et al.’s ...
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First Principles Based Phonon Calculation and Raman Spectroscopy Measurement of RuGa2 and RuAl2 with High Thermoelectric Power Factors
... tively, due to a high lattice thermal conductivity. We investigated the phonon properties of these compounds using first-principles calculation and Raman spectroscopy and developed a method to reduce ...
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Al-Doped Ge as Anode Material for Rechargeable Ion Batteries: a Density Functional Theory Study
... Using first principles calculation based on density functional theory, effect of Al-doping on the adsorption and diffusion behavior of Li/Na/Mg in Ge was ...
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First Principles Study of the Optical Properties of SrHfO3
... by first–principles cal- culation. First-Principles calculation is one if the power- ful tools for carrying out the theoretical studies of the electronic and structure properties of ...
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