Fe³⁺ BILAN DOPIRLANGAN ZnO NING SPIN HOLATLARI VA TIRQISH ENERGIYASI: SPIN-POLARIZATSIYALANGAN DFT+U TADQIQOTI
Kalit so‘zlar:
ZnO, Fe³⁺ dopirlash, spin holatAbstrak
Ushbu maqolada wurtzit tuzilishga ega ZnO kristall panjarasida Fe³⁺ ionining substitutsion dopirlanishi natijasida yuzaga keladigan spin holatlari va tirqish energiyasi (band gap) o‘zgarishlari spin-polarizatsiyalangan DFT+U usuli asosida o‘rganildi. Hisoblashlar Fe³⁺ ionining yuqori-spin konfiguratsiyasi (3d⁵, S = 5/2) energetik jihatdan barqaror ekanini ko‘rsatdi. Fe 3d va O 2p orbitallari o‘rtasidagi kuchli gibridlanish almashinuviy ajralish (~2–3 eV) hosil qiladi va taqiqlangan zonada qo‘shimcha aralashma (impurity) holatlarni shakllantiradi. Natijada samarali tirqish energiyasi torayadi va materialning optik hamda magnit xossalari sezilarli o‘zgaradi. Olingan natijalar Fe dopirlangan ZnO ning spintronika va fotokataliz sohalarida istiqbolli ekanini ko‘rsatadiHavolalar
1. Özgür Ü., Alivov Y.I., Liu C., Teke A., Reshchikov M.A., Dogan S., Avrutin V., Cho S.-J.,
Morkoç H. A comprehensive review of ZnO materials and devices // J. Appl. Phys. – 2005. – Vol. 98.
– P. 041301.
2. Dietl T., Ohno H., Matsukura F., Cibert J., Ferrand D. Zener model description of
ferromagnetism in zinc-blende magnetic semiconductors // Science. – 2000. – Vol. 287. – P. 1019–1022.
3. Perdew J.P., Burke K., Ernzerhof M. Generalized Gradient Approximation Made Simple //
Phys. Rev. Lett. – 1996. – Vol. 77. – P. 3865–3868.
4. Blöchl P.E. Projector augmented-wave method // Phys. Rev. B. – 1994. – Vol. 50. – P. 17953–
17979.
“Ilmiy tadqiqotlarni amaliyotga joriy qilishning muammo va yechimlari” mavzusidagi onlayn
xalqaro ilmiy-amaliy anjuman materiallar to‘plami. NamDU - 2026-yil 20-21-fevral
journal.namdu.uz --- 710 --- universaljurnal.uz
5. Dudarev S.L., Botton G.A., Savrasov S.Y., Humphreys C.J., Sutton A.P. Electron-energy-loss
spectra and the structural stability of nickel oxide: An LSDA+U study // Phys. Rev. B. – 1998. – Vol.
57. – P. 1505–1509.
6. Van de Walle C.G., Neugebauer J. First-principles calculations for defects and impurities:
Applications to III-nitrides // J. Appl. Phys. – 2004. – Vol. 95. – P. 3851–3879.
