INVESTIGATION OF ELECTRONIC PROPERTIES OF SbSeI UNDER HIGH PRESSURE BY FIRST PRINCIPLES CALCULATIONS

Yıl 2021, Cilt: 33 Sayı: 1, 64 - 72, 30.01.2021

Tahsin Özer

https://doi.org/10.7240/jeps.717399

Cited By: 1

Öz

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. The electronic band structure calculations show that the forbidden band gap of the SbSeI compound has an indirect band in the 0-40 kBar pressure range and a direct band in the 80-200 kBar pressure range. The SbSeI compound is thought to undergo a possible structural phase transition at a pressure in the range of 40-80 kBar.

Anahtar Kelimeler

SbSeI, Pressure, Electronic properties, Quantum Espresso

Destekleyen Kurum

Scientific Research Projects Unit of Osmaniye Korkut Ata University

Proje Numarası

OKÜBAP-2018-PT2-001

Teşekkür

This work was supported by OKÜBAP (Scientific Research Projects Unit of Osmaniye Korkut Ata University) with the project number OKÜBAP-2018-PT2-001. We many thank Prof. Dr. Süleyman Çabuk from Çukurova University Faculty of Arts and Sciences for his suggestions and useful criticism.

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

Öz

SbSeI bileşiğinin 0-200 kBar'lık hidrostatik basınç altında yapısal parametreleri, elektronik yapısı ve yük yoğunluğu dağılımı ilk kez araştırıldı. Tüm hesaplamalar için Quantum Espresso yazılımı (QE) kullanıldı. Elektronik bant hesaplamaları, SbSeI bileşiğinin 0-40 kBar basınç aralığında dolaylı ve 80-200 kBar basınç aralığında direkt yasak enerji bant aralığına sahip olduğunu göstermektedir. SbSeI bileşiğinin 40-80 kBar aralığındaki bir basınçta yapısal faz geçişine maruz kaldığı düşünülmektedir.

Anahtar Kelimeler

SbSeI, Basınç, Elektronik özellikler, Quantum Espresso

Proje Numarası

OKÜBAP-2018-PT2-001

Kaynakça

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