Electronic properties of substitutional impurities in graphenelike C2N , tg−C3N4 , and hg−C3N4

First-principles study of substitutional metal impurities in graphene: structural, electronic and magnetic properties

We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special attention to the electronic and magnetic properties of these substitutional impurities and find that they can be fully understood using a simple model based on...

Effects of 3d and 4d transition metal substitutional impurities on the electronic properties of CrO2

M. E. Williams,1 H. Sims,2,3 D. Mazumdar,2,3 and W. H. Butler2,3 1Department of Mathematics & Computer Science, University of Maryland Eastern Shore, Princess Anne, MD 21853, USA 2Center for Materials for Information Technology, University of Alabama, Tuscaloosa, AL 35401, USA 3Department of Physics, University of Alabama, University of Alabama, Tuscaloosa, AL 35401, USA (Received 21 July 2011;...

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

Transport of Substitutional Impurities in Noble Metals

The heats o f transport o f several substitutional impurities (such as Sb, Sn, In, Ag, N i and Co) in copper and silver are discussed in terms o f atom ic quantities. They are considered as consisting of essentially two parts. The first one, the so-called intrinsic heat o f transport, can be derived from the electrostatic potential generated by the im purity at the site o f a normal lattice ato...

Electronic structure and hyperfine parameters of substitutional Al and P impurities in silica