KREMNIY KRISTALL PANJARASIDA Si2MnS STRUKTURASINING KVANT-KIMYOVIY HISOBI
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Ushbu maqolada Si₂MnS (faraz sifatida) strukturasining modeli va kvant-kimyoviy hisoblash natijalari F43m-β-MnS kubik strukturasiga o‘xshashlik asosida taqdim etilgan. Kvant-kimyoviy hisoblash natijasida olingan elektronlarning joylashuvi, Si₂MnS strukturasining Eg ≈ 0,22 eV taqiqlangan soha energiya va fotoo‘tkazuvchanlik bo‘yicha o‘tkazilgan tadqiqotda aniqlangan Ei ≈ 0,226 eV sathi taqqoslangan. Olmos turidagi kubik panjaraga ega IV/III-V va IV/II-VI guruh elementlari ishtirokidagi yangi gibrid birikmalar sinfini yaratish sohasida chuqur nazariy tadqiqotlar, batafsil kvant-kimyoviy hisoblashlar va tajribalar kelgusida yangi strukturalarni bashorat qilish imkonini beradi.
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