ALABANDIT MINERALINING ELEKTRON VA MAGNIT XOSSALARINI DFT VA DFT+U USULLARI ORQALI TADQIQ QILISH
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Ushbu nazariy hisoblash va tadqiqod ishida alabandit mineralining elektron tuzilishi, zaryadlar taqsimoti, magnit momenti va namunada amal qiladigan kimyoviy bog‘lanish turlari, zichlik funksional nazariyasi DFT (Density Functional Theory) va DFT+U (Density Functional Theory plus Hubbard U correction) usullari yordamida o‘rganildi. DFT va DFT+U usullarini bir-biriga nisbatan taqqoslash yordamida DOS (DOS - Density of states) hisoblanganda α-MnS antiferromagnit tabiatga egaligi ma’lum bo‘lib natijaviy magnit momenti ya’ni spontan magnitlanish 0 µB ga tengligi aniqlandi. Lokallashgan elektronlar funksiyasi (ELF) tahlili yordamida namunada kovalent va ion bog‘lanishlar mavjudligi kuzatildi.
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