first-principles total-energy calculations
First Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure
... principle calculations, based on the density functional theory (DFT), have shown a good accuracy in the study of many physical and chemical properties for a wide scale of ...Serial Total Energy ...
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First Principles Calculations of Solute Ordering in Mg Zn Y Alloys
... the energy per Mg atom of each ...and total energy draws an almost straight line in the graph of ...The energy of the 18R structure (hexagonality of 67 % ) shows no typical deviation from the ...
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SrTiO3 (001) (2x1) reconstructions : first-principles calculations of surface energy and atomic structure compared with scanning tunnelling microscopy images
... The paper is organized as follows: Sec. II describes the method of total energy calculations. Section III describes in detail the theory used to treat nonstoichiometric surfaces and includes a ...
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Atomic and Electronic Structures of Hydrated Polymolybdates by First Principles Calculations
... clusters have been conducted in order to examine their difference in energy and charge distribution. The low symmetry structure shows lower total energy than that of the high symmetry structure by ...
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Structural and Thermodynamic Properties of Perovskite Type Superconductor ZnNNi3 by First Principles Calculations
... actions of the electrons with the ion cores, together with the Perdew-Burke-Ernzerhof (PBE) generalized gradient ap- proximation (GGA) exchange-correlation functional. 28) The electronic wave functions are expanded in ...
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First principles calculations of properties of orthorhombic iron carbide Fe7C3 at the Earth's core conditions
... the total volume and energy of the spin polarized and nonspin polarized calculations as a function of ...PBE calculations underestimate the volume by ...in energy that the nonmagnetic ...
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First-Principles Calculations of the Formation and Structures of Point Defects on GaN (0001) Surface
... from the original value of −0.980e to −0.620e; with such a decrease in the local electron density, the bonds between the substituting N atom and the adjacent N atoms become more covalent. In response to these changes in ...
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Study on the First-Principles Calculations of Graphite Intercalated by Alkali Metal (Li, Na, K)
... The total energies of AM-GICs were performed with total-energy code CASTEP (Cambridge Sequential Total Energy Package), which employs pseudopotentials to describe electron-ion ...
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First Principles Calculations on the Half Metallicity of Rock Salt Ferromagnetic FeO
... spin-polarized total state densities (TDOS) of ferromagnetic FeO is shown in Figure 2, where the solid and the dashed lines show the TDOS of up-spin and down-spin subbands, ...net. Energy areas of up-spin ...
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Crystal Structure and Physical Properties of HfB4 via First-Principles Calculations
... the energy range from ...the total DOS, the typical feature is the presence of so-called pseudogap, which is deemed as the borderline between the bonding states and antibonding states ...Fermi energy ...
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Quantum Monte Carlo calculations of energy gaps from first principles
... of energy gaps from first principles, and present a broad set of excited-state calculations carried out with the variational and fixed-node diffusion QMC methods on atoms, molecules, and ...
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Investigating the use of first principles calculations for NMR studies of disorder in the solid state
... an energy minimum on the DFT potential energy surface ...DFT calculations are typically performed at zero Kelvin, the atom positions or overall unit cell size of structures optimised under DFT can ...
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Strain effects in spinel ferrite thin films from first principles calculations
... To minimise the influence of the artificial symmetry lowering on the results, we have applied the following constraints during the structural relaxations. For the unstrained bulk-like structures the lattice constants are ...
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First Principles Calculations of the Structural, Mechanical and Thermodynamics Properties of Cubic Zirconia
... Sequential Total Energy Package (CASTEP) code ...the calculations were conducted in the irreducible Brillouin zone with 8 × 8 × 8 k point mesh Monk horst-Pack scheme ...kinetic energy cut-off ...
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Structural, Electronic and Optical Properties of the Al2O3 Doped SiO2: First Principles Calculations
... challenging job for DFT-level calculations, because several thousands or even larger number of atoms should be considered in the simulation unit cell. On the other hand, a recent study based on ab initio and ...
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Fe Fe adatom interaction and growth morphology on graphene
... from first-principles calculations that show indeed the Fe-Fe interaction between two Fe adatoms has a strong long-range repulsive component that should reduce adatom aggregation to ...
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Thermal Properties and Phonon Dispersion of Bi2Te3 and CsBi4Te6 from First Principles Calculations
... free energy and the Gibbs free energy were obtained from the minimum values of the thermodynamic functions at finite temperatures, whereupon the equilibrium volume and the bulk moduli were obtained through ...
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First Principles Investigation of Technologically and Environmentally Important Nano-Structured Materials and Devices
... The honeycomb lattice of graphene has two carbon atoms per unit cell. Each atom has one s and three p orbitals. The s orbital and two in-plane p orbitals are tied up in grapehen’s strong covalent bonding and do not ...
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Vibrational Contribution to the Thermodynamic Properties of Lithium Ion Batteries System: A First Principles Calculations
... In order to correctly predict the temperature dependant properties of materials, the lattice vibrational energy should be included [16, 17]. The lattice vibrational characteristics of materials for lithium ion ...
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First-principles calculations on electronic properties of LaNiO3 in solid oxide fuel cell cathodes
... Periodic boundary conditions are imposed in all dimensions. The kinetic energy cutoff for wavefunctions is chosen at 680 eV and sufficient k-point sampling is employed in the Brillouin zone. Structural ...
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