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First-Principle Study on the Electronic Structure and Optical Property of New Diluted Magnetic Semiconductor (Y_0.75Ca_0.25)(Cu_0.75Mn_0.25)SO



Author(s)

Zhou Wenjie

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DOI:10.17265/2161-6221/2024.1-3.003

College of Science, Jiliang University, Hangzhou 310018, China

The band structure, DOSs, and optical properties of (Y_0.75Ca_0.25)(Cu_0.75Mn_0.25)SO, including dielectric function, absorption function, reflection function, and energy loss spectrum were studied by using the first-principles calculation. The calculation results indicate that (Y_0.75Ca_0.25)(Cu_0.75Mn_0.25)SO is a direct bandgap semiconductor with a bandgap of 1.1 eV. The Fermi surface is asymmetric and exhibits spin splitting phenomenon. The new type of dilute magnetic semiconductor (Y_0.75Ca_0.25)(Cu_0.75Mn_0.25)SO exhibits significant light loss around 70 eV, with light reflection gradually increasing after 30 eV, and light absorption mainly occurring around 8-30 eV. These results also provide a basis for the discovery of more types of 1111 phase new dilute magnetic semiconductors in the future.

First-principles calculation, electronic structure, optical property, new diluted magnetic semiconductor.