石墨烯声子谱 (Phononic bandstructure of graphene) φ2a+2b,B,x2a+2b,A,x=365N/mφ2a+2b,B,y2a+2b,A,y=245N/mφ2a+2b,B,z2a+2b,A,z=98.2N/m{∑n,tφm,s,in,t,j=0Ki,js,t(q)=∑pφ0,s,ip,t,jMsMteiq⋅(Rtp−Rs0)det‖Ki,js,t(q)−ω2δijδst‖=0s,t=A,...
In this work, the HOMO–LUMO gap of graphene, Ti- or N-doped graphene is investigated by DFT methods. The adsorption of NO2, NO, and O2 on Ti- or N-doped graphene of different sizes is also explored. Results reveal that the interactions between gases (NO2, NO, and O2) and Ti- ...
In periodic crystals, the electronic structure is usually described using one-particle Bloch wavefunctions. While choosing a basis set that is also periodic to describe these wavefunctions can often be beneficial, an alternative approach is to adopt localized orbitals in real space. One such choice ...
Researchers have used a specially crafted electric potential to manipulate the electronic band structure of graphene, laying the groundwork for on-demand electronic band design. Scientists have long been trying to tune the electronic band structures of materials so that those materials exhibit desired p...
这是十分无聊的固体物理讨论班(我愿称为石墨烯讨论班)的要做的pre,由于真心无聊的西西弗斯式的工作,感觉不放在这里就是浪费了当时准备一天的时间。 Band structure with LCAO Monolayer Linear combination of atomic orbitals(LCAO)可以用作近似来计算能带结构。我们用它来考虑二维石墨烯的能带。 石墨烯中,碳原子有...
Peculiar Band Gap Structure of Graphene Nanoribbons73.22.-fGraphene nanoribbons are quasi-one-dimensional meterials with finite width. Characterizing a wide class of nanoribbons by edge shape and width, we make a systematic analysis of their electronic properties. The band gap structure of nanoribbons...
Bernal bilayer graphene (BLG) offers a highly flexible platform for tuning the band structure, featuring two distinct regimes. One is a tunable band gap induced by large displacement fields. Another is a gapless metallic band occurring at low fields, fea
Smet, U. Starke, Band structure engineering of epitaxial graphene on SiC by molecular doping, Phys. Rev. B 81 (2010) 235401-235408.Coletti, C.; Riedl, C.; Lee, D. S.; Krauss, B.; Patthey, L.; von Klitzing, K.; Smet, J. H.; Starke, U. Band Structure Engineering of ...
We have employed first-principles density-functional calculations to study the electronic characteristics of graphene functionalized by metal-bis-arene and metal-carbonyl molecules. It is shown that functionalization with M-bis-arene (M(C6H6)@gr, M=Ti, V, Cr, Mn, Fe) molecules leads to an open...
如题，小弟刚学着用ATK。想用其模拟graphene nanosheet的band structure 和 DOS. 有哪位高手能提供个...