نتایج جستجو برای: band theory
تعداد نتایج: 905784 فیلتر نتایج به سال:
Abstract: In this study, using density functional theory and the SIESTA computationalcode, we investigate the electronic and optical properties of the armchair graphenenanoribbons and the armchair boron nitride nanoribbons of width 25 in the presence of atransverse external electric field. We have observed that in the absence of the electricfield, these structures are se...
We explore algebras associated with the hyperbolic band theory under a magnetic field for first time. define Fuchsian group higher genus Riemann surface. By imposing boundary conditions Bloch states, we construct states and investigate their energy spectrum. give connection between such automorphic forms. Our is general extension of conventional algebra defined on Euclidean lattice/space into t...
the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the cor...
In this work, the formation of oxygen-vacancy defect in 3d metals-doped TiO2 anatase and rutile structures is first investigated. The systematic calculations of formation energy, crystalline stability, band structure and density of state (DOS) of TiO2 samples of anatase and rutile doped with 3d transition metals with and without oxygen defect is done using FHI-aims as a software package based o...
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