Дослідження фаз ScN при високому тиску з перших принципів

• Видавець: Publishing house "Academperiodika"
• Дата: 2021
• Автори: Yagoub, R., Rekkab Djabri, H., Daoud, S., Beloufa, N., Belarbi, M., Haichour, A., Zegadi, C., Louhibi Fasla, S.
• Формат: Стаття
• Мова: English
• Опубліковано: Publishing house "Academperiodika" 2021
• Теми: FP-LAPW; scandium nitride; phase transition; GGA; electronic structure; повнопотенцiальний метод лiнеаризованих приєднаних плоских хвиль; нiтрид скандiю; фазовий перехiд; наближення узагальненого градiєнта; електронна структура
• Онлайн доступ: https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2020305

We report the results of first-principles total-energy calculations for structural properties of scandium nitride (ScN) semiconductor compound in NaCl-type (B1), CsCl-type (B2), zincblende-type (B3), wurtzite-type (B4), NiAs-type (B81), CaSi-type (Bc), B-Sn-type (A5), and CuAu-type (L10) structures. Calculations have been performed with the use of the all-electron full-potential linearized augmented plane wave FP-LAPW method based on density-functional theory (DFT) in the generalized gradient approximation (GGA) for the exchange correlation energy functional. We predict a new phase transition from the most stable cubic NaCl-type structure (B1) to the B-Sn-type one (A5) at 286.82 GPa with a direct band-gap energy of about 1.975 eV. Our calculations show that ScN transforms from the orthorhombic CaSi-type structure (Bc) to A5 at 315 GPa. In agreement with earlier ab initio works, we find that B1 phase transforms to Bc, L10, and B2 structures at 256.27 GPa, 302.08 GPa, and 325.97 GPa, respectively. The electronic structure of A5 phase shows that ScN exhibits a direct band-gap at X point, with Eg of about 1.975 eV.