Unfolding First-Principles Band Structures
نویسندگان
چکیده
منابع مشابه
Unfolding first-principles band structures.
A general method is presented to unfold band structures of first-principles supercell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The resulting unfolded band structures contain additional rich information from the Kohn-Sham orbitals, and absorb the structure factor that makes them ideal for ...
متن کاملFirst principles studies on band structures and density of states of graphite surface oxides
Graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. Structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (LDA). Band structures and density of states for the propose carbon 3D models are reported. A finite energy gap and...
متن کاملFirst principles studies on band structures and density of states of graphite surface oxides
Graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. Structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (LDA). Band structures and density of states for the propose carbon 3D models are reported. A finite energy gap and...
متن کاملfirst principles studies on band structures and density of states of graphite surface oxides
graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (lda). band structures and density of states for the propose carbon 3d models are reported. a finite energy gap and...
متن کاملFirst-principles electronic-band calculations on organic conductors.
Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations, which are not based on adjustable empirical parameters, to study electronic structures of organic conductors are described.
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2010
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.104.216401