first principles density functional calculations
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 ...local density approximation (LDA) ...
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The role of interstitial binding in radiation induced segregation in W-Re alloys
... the first one to emerge from the BCC solid solution, whereas electron diffraction studies show the co-occurrence of both phases, with even an initial preeminence of the v phase in some ...using first ...
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First Principles Calculations on the Half Metallicity of Rock Salt Ferromagnetic FeO
... performing first-principles calculations within the generalized gradient approximation for the exchange-correlation function based on density functional ...
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Exploiting periodic first principles calculations in NMR spectroscopy of disordered solids
... of Density Functional Theory (DFT) calculations in solid-state NMR spectroscopy, particularly among ...of first-principles calculations aids both in the interpretation and ...
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First principles simulation of functional materials interfaces
... other calculations as shown in ta- ble ...charge density difference, band structure and density of states (DOS) of c- MnSb were calculated in order to see what effect the strain had on the half- ...
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A first-principles density functional study of chlorophenol adsorption on Cu[sub 2]O(110):CuO
... energy calculations reported in this paper. Spin- polarized calculations have been performed using the gener- alized gradient approximation 共 GGA 兲 of Perdew and Wang 共 PW91 兲 共 ...
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Atomically resolved STM imaging with a diamond tip: Simulation and experiment
... surface; density functional theory calculations of the tip and surface electronic structure; and first principles tunneling current calculations demonstrate that the highest ...
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Simulation of Graphene Piezoresistivity Based on Density Functional Calculations
... First-principles calculations of the periodic boundary models for graphene have been carried out by FHI98MD program package [14] based on the density functional theory (DFT) ...
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Sound velocities of bridgmanite from density of states determined by nuclear inelastic scattering and first-principles calculations
... density functional theory and demonstrate that Debye sound velocities calculated from the reduced DOS using the same approach as for the experimental data ...
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First-principles calculations of antimony sulphide Sb2S3
... within density functional theory (DFT) via treating the exchange-correlation potential with Engel-Vosko generalized gradient approximation ...properties calculations were performed with and without ...
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First-Principles Calculations of Structural, Mechanical, and Electronic Properties of the B2-Phase NiTi Shape-Memory Alloy Under High Pressure
... by density functional theory molecular dynamics (DFT-MD), and then analyzed the finite temperature properties of three phases (ground state monoclinic B33, martensitic B19’, and austenitic B2), and the ...
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Crystal Structure and Physical Properties of HfB4 via First-Principles Calculations
... electronic calculations are carried out using the density functional theory within the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA) [53], as implemented in the Vienna ab ...
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Topological states in A15 superconductors
... using first-principles band structure calculations based on density-functional theory, we show that the A15 superconductors (Ta3Sb, Ta3Sn, and Ta3Pb) have nontrivial band topology in ...
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First-Principles Calculations of the Formation and Structures of Point Defects on GaN (0001) Surface
... on density functional theory was used for the ...our calculations, the Ga 3d 10 4s 2 4p 1 electrons and the N 2s 2 2p 3 electrons were treated as valence ...
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Quantum Monte Carlo calculations of energy gaps from first principles
... variational principles, one expects to ob- tain improved DMC estimates of quasiparticle gaps by reoptimizing parameters that affect the nodal surfaces in the (N ± 1)-electron ...
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Quantum Monte Carlo calculations of energy gaps from first-principles
... orbitals taken from DFT calculations and exp[ J ] is a Jas- trow correlation factor, which includes electron-electron and electron-ion terms expanded in Chebyshev polyno- mials. For computational efficiency within ...
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Investigating the use of first principles calculations for NMR studies of disorder in the solid state
... DFT calculations are typically performed at zero Kelvin, the atom positions or overall unit cell size of structures optimised under DFT can differ from one constructed directly from experimental diffraction ...
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Studies On Structures, Vibrational Frequencies And First Order Hyperpolarizability Of O Chlorobenzoyl Chloride Based On Density Functional Theory Calculations
... free first-order hyperpolarizibility were calculated using finite field ...the calculations were carried out at the DFT level using the three-parameter hybrid density functional B3LYP and a ...
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Strain Effect on the Electronic and Optical Properties of CdSe Nanowires
... that first-principles DFT calculations well performs when it comes to the simulations of CdSe nano-systems [26, 29, ...DFT calculations to investigate the effect of strain on the band ...
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First Principles Calculations of Solute Ordering in Mg Zn Y Alloys
... respectively. First of all, if the stacking fault energy is low, which is the case of Mg, the intrinsic type of stacking fault is easily created by two widely spread Shockley partial ...
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