Yüksek Basınç Altında SbSeI'nin Elektronik Özelliklerin İlk Hesaplamalar İle İncelenmesi

SbSeI’nın yapısal parametreleri, elektronik yapısı ve yük yoğunluğu dağılımı 0-200 kBar hidro statik basınç altında ilk kezaraştırılmıştır. Tüm hesaplamalarda Quantum Espresso (QE) yazılımı kullanılmıştır. Elektronik bant hesaplamaları 0-200 kBarbasınç aralığında SbSeI’nın direkt/dolaylı yasak enerji bant aralığının olduğunu göstermiştir.

Investigation of Electronic Properties of SbSeI Under High Pressure byFirst Principles Calculations

The structural parameters, electronic structure, and charge density distribution of SbSeI compound under hydrostatic pressure of 0-200 kBar were investigated for the first time. Quantum Espresso software (QE) was used for all calculations. Electronic band calculations have shown that SbSeI has direct / indirect forbidden band gap in the 0-200 kBar pressure range.

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