Quasiparticle band structures of bulk and few-layer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">PdSe</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> from first-principles <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> calculations

First 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...

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 ...

First-principles quasiparticle damping rates in bulk lead

X. Zubizarreta,1,2 V. M. Silkin,1,2,3 and E. V. Chulkov1,2,4 1Donostia International Physics Center, Paseo de Manuel Lardizabal 4, 20018 San Sebastián/Donostia, Basque Country, Spain 2Departamento de Fı́sica de Materiales, Facultad de Ciencias Quı́micas, Universidad del Paı́s Vasco/Euskal Herriko Unibertsitatea, Apdo. 1072, 20080 San Sebastián/Donostia, Basque Country, Spain 3IKERBASQUE, Basque Fo...

First 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...

Band structure engineering of TiO2 from first-principles calculations