Electronic Structure of ZnO

Ab Initio Calculation of the Electronic Structure of ZnO with an Impurity from Li to Bi... 

Abstract We calculated the electronic structures of ZnO with an impurity atom from... 

Transition metal impurities usually occupy the lattice interstitial site. A few examples of transition metal impurities are known to be located in the substitutional site and to replace a Zn host atom in ZnO [17]. Recent theoretical and experimental works in ZnO predicted that ZnO normally was n-type, when doped with magnetic transition impurities. Despite intensive efforts on transition metal-doped ZnO, however, the theoretical and experimental results on the electronic structure of ZnO with transition impurities did not converge on a definite conclusion [25,26]. We will not, therefore, discuss about electronic behavior of ZnO with transition impurities further. 

In conclusion, we briefly summarize the chief points made in this report. We calculated the electronic structures of ZnO with impurity atoms from Li to Bi without radioactive elements to study impurity energy levels. Atomic cluster models used in the calculations were based on the (Zn29056X)56- cluster with an X atom located at its O site and on the (Zn56Y096)78 cluster with a Y atom... 

Poster 19. Yusuke Kinoshita, Atsushi Nakamura, Takayuki Noguchi, Takeshi Inoue, Takumi Tomita and Yoshinori Hayafuji (Kwansei Gakuin University) Electronic Structures of ZnO Doped by Various Atoms (from Li to Bi without Radioactive Atoms)... 

FUNDAMENTAL OPTICAL SPECTRA AND ELECTRONIC STRUCTURE OF ZnO CRYSTALS... 

Fundamental Optical Spectra and Electronic Structure of Zno Crystals 171 V. Val. Sobolev and V. V. Sobolev... 

Chelikowsky, J. R. (1977). An oxygen pseudopotential application to the electronic structure of ZnO. Solid State Comm. 22, 351-54. 

---