ab initio band calculation
Ab Initio Study on the Electronic Band Structure, Density of States, Structural Phase Transition and Superconductivity of Zirconium
... In our calculation, hcp → bcc transition are obtained at 0.32 Mbar. The variation of Tc with pressure is computed for hcp and bcc structures and the results are given in Table.4. This increasing trend of Tc is ...
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Ab initio calculation of valley splitting in monolayer δ doped phosphorus in silicon
... In this paper, we determine a consistent value of the valley splitting in explicitly δ -doped structures by obtain- ing convergence between distinct DFT approaches in terms of basis set and system sizes. We perform a ...
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A Study by Ab Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe
... valence band comes from the contributions of 3d-states Zn situated at approx −6 eV and we also note that the chalcogenide statements p and 4s dominate at the level close to the Fermi energy in the valence ...
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Calculations of electronic band structure, density of states and elastic properties of ZnTe at high pressure : An ab initio study
... ZnTe has potential applications for development of many semiconductor devices, including blue LEDs, laser diodes, solar cells, and components of microwave generators etc. It can be used for solar cells as a background ...
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Atomic Structure of Faceted Σ 3 CSL Grain Boundary in Silicon: HRTEM and Ab initio Calculation
... new band gap appeared near the Fermi level of silicon crystal (dotted ...the band gap was attributable to the localized electrons around the 5-fold-coordinated ...
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Exchange coupling in CaMnO3and LaMnO3 : an ab initio study
... the calculation of excited states which, in prin ciple, correspond to energy values higher th an the occupied ...calculated band gaps, for example, are usually ab o u t twice the value from experim ...
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Ab initio calculation of seebeck effect of bulk and monolayer palladium dichalcogenides
... studied based on density functional theory (DFT) with full potential linearised augmented plane wave approach (FP-L(APW)) by using WIEN2k software [ 20 ] . Both the bulk and monolayer structure are studied using local ...
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Collective rotation from ab initio theory
... 1/2 band, there are two relevant intrinsic matrix elements, where the second of these, or cross term in (6), contributes the staggering of the values as a function of J ...each calculation in Fig. 11), and ...
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Ab Initio calculation of parameters for electron and spin transport in organic crystals
... point calculation, all the energy eigenvalues can essentially be thought of as molecular levels and therefore only the lowest transitions are ...direct band-gap (in order to obtain the lowest ...
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Ab initio Calculation of Si K and Si L ELNES Edges in an Extended Inactive Defect Model of Crystalline Silicon
... the electron energy-loss near edge spectroscopy (ELNES), in conjunction with high-resolution transmission electron mi- croscopy (HRTEM) is a very effective tool to study the struc- ture and bonding of materials and their ...
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What we can learn from magnetic Compton scattering : application to the determination of spin polarization
... Compton scattering measurements such as those on Ni, ab initio calculations can have a characteristic difficulty in correctly describing the correct Fermi energy electronic structure. In this paper, we ...
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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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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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An ab initio HCN and HNC rotational vibrationallinelist for astronomy
... The linelist shows good agreement with laboratory data, see van Mourik et al. (2001) and Harris et al. (2002). The energies and transition dipoles of the fundamental bands are shown in table 1. The band ...
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Electronic Properties of a New All Inorganic Perovskite TlPbI3 Simulated by the First Principles
... already bonded. However, it cannot be determined that whether the band or anti-band are formed by analyzing the PDOS without further experiments. When the exist- ence of resonance peaks are caused by the ...
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Bromophenyl functionalization of carbon nanotubes : an ab initio study
... Since we are interested in the thermodynamics of the functionalization, it is relevant to investigate the stability of the final product obtained, that is, the binding energy of pairs of bromophenyls on carbon nanotubes. ...
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Ab initio derivation of model energy density functionals
... and implementations is extremely wide. In electronic systems, there exist numerous methods and techniques of linking the density functionals to the underlying Coulomb interaction [23], but in nuclei such links are much ...
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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 studies of strained ring molecules
... Lowest energy reaction coordinate diagram connecting 21 and 26 via transition structure 25: i ring opening, ii preparation for hydride transfer, iii hydride transfer, vi approach to a lo[r] ...
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Ab initio modelling of two dimensional semiconductors
... Bulk hexagonal boron nitride (hBN) is a material similar in structure to graphite, consisting of a series of individual layers of boron and nitrogen atoms occupying the A and B hexagonal sublattice sites of a ...
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