Ab Initio Calculation
Atomic Structure of Faceted Σ 3 CSL Grain Boundary in Silicon: HRTEM and Ab initio Calculation
... and ab-initio cal- ...symmetry. Ab-initio calculation showed that the atomic structure of the boundary containing the 5-fold coordinated atoms was one of the ...
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Ab initio Calculation of Si K and Si L ELNES Edges in an Extended Inactive Defect Model of Crystalline Silicon
... of ab-initio calculation in providing detailed theoretical ELNES spectra of extended defect structures in ...present calculation is the inclusion of the electron-core-hole interaction in ...
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Ab Initio Calculation of the Electronic States of ScTe Molecule below 19,500 cm 1
... (ab initio methods) which use only the atomic constants as input parameters for solving the Schrodinger equation have now become the most powerful probes for investi- gating important number of physical and ...
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Mercury's subsolar sodium exosphere: an ab initio calculation to interpret MASCS/UVVS observations from MESSENGER
... Abstract. The optical spectroscopy measurements of sodium in Mercury’s exosphere near the subsolar point by MES- SENGER Mercury Atmospheric and Surface Composi- tion Spectrometer Ultraviolet and Visible Spectrometer ...
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Ab initio calculation of the biasdependent transport properties of Mn12 molecules
... The device simulation cell also includes five Au atomic planes on each side of the molecule. The lateral dimensions of these are those of a 6 ⫻ 4 supercell constructed from the primitive cell along the fcc 共111兲 ...
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Four body Interaction and Equation of State for Solid Neon from Ab Initio Calculation
... Using many-body expansion method, we calculate the total atomic potential energy and many-body potential energy of fcc solid Ne. The results show that the faster many-body expansion converge, the more the time for the ...
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Ab Initio calculation of parameters for electron and spin transport in organic crystals
... Since onetep performs a Γ − point calculation, all the energy eigenvalues can essentially be thought of as molecular levels and therefore only the lowest transitions are accessible. Here, we limit ourselves to ...
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Electronic and Optical Properties of Rare Earth Oxides: Ab Initio Calculation
... the ab-initio total-energy and molecular-dy- namics program VASP (Vienna ab-initio simulation program) developed at the Faculty of Physics of the Uni- versity of Vienna [6]-[9] within the ...
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A Study by Ab Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe
... Our ab-initio calculations are carried out in conditions of zero pressure and tempera- ture 0 K. The volume optimization was performed using the experimental value of the lattice constant of which is 5.667 ...
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Ab initio calculation of seebeck effect of bulk and monolayer palladium dichalcogenides
... As mentioned in the background of the study, thermoelectric materials with high figure of merit which have high electrical conductivity, high Seebeck coefficient, as well as low thermal [r] ...
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Ab initio calculation of valley splitting in monolayer δ doped phosphorus in silicon
... and the arrangement of dopant atoms within the δ-layer. Density functional theory has been shown to be a useful tool in predicting how quantum confinement or dop- ing perturbs the bulk electronic structure in silicon- and ...
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Ab initio calculation of the excited states of some diatomic molecular ions
... interactionCI CASSCF basis three and configuration with sorts of using calculated sets,namelyvdz, vtz, and vqz with the effective core potential method, All electron calculations with CA[r] ...
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Direct Imaging of Kinetic Pathways of Atomic Diffusion in Monolayer Molybdenum Disulfide
... D i ff usion phenomena on surfaces and inside solids are important material processes closely associated with solid-state phase transformation, 1 nanomaterials growth, 2−4 single-atom doping, 1 and heterogeneous ...
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Ab initio derivation of model energy density functionals
... EDF D1S with energies E obtained by the minimization of the Gogny-equivalent Skyrme EDF S1Sd. Propagated uncertainties ∆E of E were calculated using the covariance matrix related to the adjustment of coupling constants ...
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Exchange coupling in CaMnO3and LaMnO3 : an ab initio study
... w ith o th e r rep o rte d values from ab in itio or m odel H am ilto n ian m eth od s. Fig. 4.9 a t th e end of C h a p te r 4, which su m m arises th e resu lts of th e C l calcu lation s, can be reg ard ed as ...
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Ab initio dynamical exchange interactions in frustrated antiferromagnets
... Density functional theory (DFT) has been the workhorse in material properties prediction from first principles for nearly half of a century. Among the many physical quantities that can be extracted from DFT, particularly ...
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Ab initio modelling of two dimensional semiconductors
... capture more of the correlation energy in excited states is observed, in that the MAE follows the expected trend: SJ-VMC does very well, SJB-VMC does better, SJ-DMC does better still, and SJB-DMC is our best method. In ...
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IR, Raman and Ab-initio Calcualtions of Glycolic Acid
... Calculations of Glycolic acid are carried out with Gaussian03 32 program using the Hartree-Fock/ 6-31G* basis set to predict the molecular structure and vibrational wave numbers.. Mole[r] ...
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Tailoring magnetoresistance at the atomic level: An ab initio study
... (Received 15 September 2011; revised manuscript received 16 December 2011; published 5 January 2012) The possibility of manipulating the tunneling magnetoresistance (TMR) of antiferromagnetic nanostructures is predicted ...
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Ab initio study of intrinsic profiles of liquid metals and their reflectivity
... extensive ab initio simulations of the free liquid surfaces of Bi, Pb and Hg, that yield direct information on the structure of the proles and found that the macroscopic capillary wave theory usually ...
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