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Chemical Bonding and Pseudogap in Zn- and Cd-based Compounds with Complex Hexagonal Structures

Published online by Cambridge University Press:  01 February 2011

Y. Ishii,
K. Nozawa and
T. Fujiwara
Y. Ishii
Affiliation:
Department of Physics, Chuo University, Kasuga, Tokyo 112–8551, JapanSORST, Japan Science and Technology Agency, (SORST-JST), Kawaguchi, Saitama 332–0012, Japan
K. Nozawa
Affiliation:
Department of Physics, Chuo University, Kasuga, Tokyo 112–8551, JapanSORST, Japan Science and Technology Agency, (SORST-JST), Kawaguchi, Saitama 332–0012, Japan
T. Fujiwara
Affiliation:
Department of Applied Physics, University of Tokyo, Hongo, Tokyo 113–8654, Japan
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Abstract

Electronic structures of hexagonal Zn-Mg-Y and Cd58Y13 compounds are studied by first-principles calculations. Both of the systems show deep pseudogap in the electronic density of states near the Fermi level and considered to be stabilized electronically. To illustrate bonding nature of electronic wavefunctions, the crystal orbital Hamilton population (COHP) is calculated for neighboring pairs of atoms in the unit cell. It is found that the bonding nature is changed from bonding to anti-bonding almost exactly at the Fermi level for Zn-Zn and Cd-Cd bonds. On the contrary, for Zn/Cd-Y bonds, both of the states below and above the pseudogap behave as bonding ones. Possible effects of the p-d hybridization are discussed.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 805: Symposium LL – Quasicrystals , 2003, LL4.2
Copyright
Copyright © Materials Research Society 2004

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