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Structural, Electronic and Optical Properties of B-(Fe1-xCo2)Si2



D B. Migas, Leo Miglio, M Rebien, W Henrion, P Stauss, Anthony G. Birdwell, Albert Davydov, V L. Shaposhnikov, V E. Borisenko


Optimized crystal structure, electronic bands and density of states nearby the band gap, and the dielectric function of -(Fe1-xCox)Si2 with x equal to 0.0625 and 0.125 were obtained by means of total energy ultrasoft pseudopotential and full-potential linearized augmented plane wave calculations. We address a preferential occupation of the Fe-1 and Fe-2 sites by the Co atoms at different concentrations indicating the Fe-2 site to be energetically favorable. We also discuss a variation in the energy gap and in the position of the donor level in -(Fe1-xCox)Si2 with increasing Co content. Calculated imaginary and real parts of the dielectric function show good agreement with the results of ellipsometric measurements of samples grown by molecular beam epitaxy. PACS numbers: 71.20-b, 78.66.Li, 78.20.Bh, 71.55.Ht
Physical Review B (Condensed Matter and Materials Physics)


electronic structure, ellipsometry, iron-cobalt dislicide, molecular beam epitaxy


Migas, D. , Miglio, L. , Rebien, M. , Henrion, W. , Stauss, P. , Birdwell, A. , Davydov, A. , Shaposhnikov, V. and Borisenko, V. (2004), Structural, Electronic and Optical Properties of B-(Fe<sub>1-x</sub>Co<sub>2</sub>)Si<sub>2</sub>, Physical Review B (Condensed Matter and Materials Physics) (Accessed April 16, 2024)
Created March 10, 2004, Updated October 12, 2021