First Principles Calculations
Prediction of equilibrium isotopic fractionation of the gypsum/bassanite/water system using first principles calculations
... Theoretical calculations can extend the temperature range over which fractionation factors can be used, which is especially relevant for low-temperature mineral-solution fractionation where isotopic equilibrium ...
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Study on the First-Principles Calculations of Graphite Intercalated by Alkali Metal (Li, Na, K)
... First-principles calculations of formation energy and energy barrier were done to examine the energetics of alkali metal graphite intercalation compounds ...
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First Principles Calculations on the Half Metallicity of Rock Salt Ferromagnetic FeO
... the first-principles calculations based on the density function theory, which are used to design new materials and calculate their physical properties including magnetic, electric and luminescent ...
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Unusual structural and electronic properties of porous silicene and germanene: insights from first principles calculations
... The first-principles calculations are performed by the VASP code with projector augmented wave pseudopoten- tials and plane-wave basis sets ...static calculations, respec- ...structure ...
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Vibrational Contribution to the Thermodynamic Properties of Lithium Ion Batteries System: A First Principles Calculations
... sciences, first principles calculation is of most important because of its powerful functionalities in predicting materials structural [5-6], electronic [7, 8], magnetic [9, 10] and other properties ...
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Crystal Structure and Physical Properties of HfB4 via First-Principles Calculations
... and first-principles calculations, the structure and physical properties of boron-rich TM (TM=Ti, V, Mn, Zr, Nb, Mo, Tc, Ta, W, Re, Os, and Ir) compounds have been extensively investigated ...
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Exploiting periodic first principles calculations in NMR spectroscopy of disordered solids
... of first-principles calculations is their ability to provide insight where structural characterization is more ...materials. First-principles calculations can unlock this ...
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First Principles Calculations of Co Impurities and Native Defects in ZnO
... using first- principles ...interaction, calculations for complexes of a Co impurity and a Zn vacancy, which showed the lowest formation energy and should therefore be dominant among the defects ...
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Elastic Properties of New Solid State Electrolyte Material Li10GeP2S12: A Study from First-Principles Calculations
... However, the mechanical properties of LGPS remain unclear to the literature. Before wide application of the LGPS material in all solid state lithium battery system, it is very important to figure out these mechanical ...
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First Principles Calculations of Schottky Barrier Heights of Monolayer Metal/6H SiC{0001} Interfaces
... First-principles calculations of SBHs of the monolayer metal/6H-SiC{0001} interfaces are performed, and the effects of both the interface polarity and metal species were ...
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First principles calculations of properties of orthorhombic iron carbide Fe7C3 at the Earth's core conditions
... margin in the magnetic regime. We note, however, that these values are calculated assuming a ferromagnetic state whereas a paramagnetic regime has been observed experimentally [20]. Thirdly, the enthalpy only describes ...
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First-Principles Calculations of the Formation and Structures of Point Defects on GaN (0001) Surface
... was chosen as 408 eV. Brillouin integration was performed through the summation of 16 special K points over the Brillouin zone. Self-consistency was achieved using the Pulay density mixing scheme with the ...
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First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes
... All calculations are performed based on the density functional theory [7] using plane-wave basis sets [8] as implemented in the Quantum Espresso package ...
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The Atomic and Electronic Structure Changes Upon Delithiation of LiCoO2: From First Principles Calculations
... All calculations in the present study are performed at GGA+U level, with the projector augmented wave (PAW) method [19] as implemented in the Vienna ab initio simulation package (VASP) ...
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Investigating Disorder and Dynamics in Solids: Multinuclear Solid-State NMR and First-Principles Calculations
... • Does the spatial arrangement of the Sn/Ti have any effect on the chemical shift. Is there a shift difference between the different arrangements[r] ...
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First-principles calculations of antimony sulphide Sb2S3
... The 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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First Principles Calculations of Hydrogen Storage on Calcium Decorated, Boron Doped Bilayer Graphene
... Our calculations were carried out using DFT and VASP software packages. In the study, the supercell a 3 × 3 bilayer graphene contains 36 carbon atoms. The interaction potential of ions and electrons is ...
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Electronic Structures of Ag and Au Adsorbed on TiO2(110) Surfaces by First Principles Calculations
... the calculations were carried out using the program package STATE (Simulation Tool for Atom TEchnology), which has been successfully applied to various systems including TiO 2 (110), 11) Au(111), 12,13) and Au/TiO ...
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Sound velocities of bridgmanite from density of states determined by nuclear inelastic scattering and first-principles calculations
... We calculated partial and total density of states (DOS) for MgSiO 3 and FeSiO 3 bridgmanite using density functional theory and demonstrate that Debye sound velocities calculated from th[r] ...
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Thickness-dependent energetics for Pb adatoms on low-index Pb nanofilm surfaces: First-principles calculations
... In Sec. II we first describe the DFT method used in our calculations. Then, to verify the reliability of different density functionals, we determine the bulk properties of fcc Pb crystal and surface ...
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