Comprehensive analysis of Mnx addition effects on the electronic, magnetic, thermodynamic, and optical properties of Zr2-xTcRhTe2 non-magnetic semiconductor double half-Heusler alloy
Journal of Physics and Chemistry of Solids, cilt.218, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 218
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.jpcs.2026.113881
- Dergi Adı: Journal of Physics and Chemistry of Solids
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO)
- Anahtar Kelimeler: Half-metallic, Magnetic, Optic, Semiconductor, Thermodynamics
- Gazi Üniversitesi Adresli: Evet
Özet
The Zr2TcRhTe2 alloy was found to be a non-magnetic semiconductor. In the GGA + PBE method, the Zr1.5Mn0.5TcRhTe2, ZrMnTcRhTe2, Zr0.5Mn1.5TcRhTe2, and Mn2TcRhTe2 DHH alloys were obtained as true half-metallic ferromagnetic. However, in the GGA + mBJ method, the spin polarizations of the Zr0.5Mn1.5TcRhTe2 and Mn2TcRhTe2 DHH alloys are reduced to 78.89% and 58.36%, respectively. In this case, the Zr0.5Mn1.5TcRhTe2 and Mn2TcRhTe2 DHH alloys exhibited nearly half-metallic ferromagnetic character. At GGA+1 eV and 3 eV, the Zr1.5Mn0.5TcRhTe2 DHH alloy was obtained as a true half-metallic. However, at GGA+1 eV and GGA+3 eV, the ZrMnTcRhTe2 DHH alloy is nearly half-metallic with spin polarizations of 87.56% and 60.23%, respectively. While the Zr0.5Mn1.5TcRhTe2 and Mn2TcRhTe2 DHH alloys show almost metallic character at GGA+1 eV, these two alloys have a metallic nature at GGA+3 eV. With each 0.5 ratio of Mn doping, the net magnetic moment of the resulting alloys increases by 3.0 μB, so the net magnetic moment of the Mn2TcRhTe2 half-metallic alloy is 12.0 μB/f.u. The results of optical calculations for the Zr2TcRhTe2 semiconductor alloy are lower than those with Mn doping. All optical coefficients increase with Mn doping. Furthermore, while the optical results of the Zr2TcRhTe2 semiconductor alloy showed a zero crossing in the 0-1 eV photon energy region, Mn doping increased the density in this low-energy region. In conclusion, both the Zr2TcRhTe2 semiconductor and the Zr1.5Mn0.5TcRhTe2, ZrMnTcRhTe2, Zr0.5Mn1.5TcRhTe2, and Mn2TcRhTe2 half-metallic ferromagnetic DHH alloys are alternative materials for semiconductor, optoelectronic, and spintronics applications.