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Local Structure Determination of Tetragonal Cr

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Local Structure Determination of Tetragonal Cr

2+

Center in CdS Semiconductor

Xiao-Ming Tana, Xiao-Yu Kuangb, and Kang-Wei Zhouc

aSchool of Physics and Electronic Engineering, Ludong University, Yantai 264025, China

bInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

cDepartment of Physics, Sichuan University, Chengdu 610065, China Reprint requests to T. X.-M.; E-mail: scu txm@163.com

Z. Naturforsch.64a,507 – 510 (2009); received August 28, 2008 / revised November 10, 2008 Recently, many studies for the local structure of 3d5ions in octahedrally coordinated compounds are made by simulating the EPR parameters on the basis of the complete energy matrix. However, for the 3d4 ions in tetrahedrally coordinated compounds, the studies are relatively fewer. In this work, by diagonalizing the complete energy matrix for a d4configuration in a tetragonal ligand-field within a strong-field representation, the local structure around Cr2+in CdS crystal is studied. Our results show that there exists a compression distortion in the local lattice structure. From our calculations, the distortion parameters∆R=−0.022 ˚A and∆θ=−1.410◦are obtained.

Key words:Local Structure; Energy Matrix, EPR Parameters.

PACS numbers:75.10.Dg; 76.30.-v

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