Ga4X3Mn (X = P and As)’in Manyetik ve Elektronik Özelliklerinin İncelenmesi Üzerine İlk İlkeler Çalışması

Bu çalışmada, basit kübik yapıya sahip ve P4 ̅3m uzay grubu ile 215 uzay numarasına uyan Ga4X3Mn (X=P and As) sistemlerinin manyetik doğası ve ayrıca elektronik karakteristiği rapor edilmiştir. Ab initio simülasyon yöntemleri çerçevesinde gerçekleştirilen tüm hesaplamalar, Yoğunluk Fonksiyonel Teorisi (YFT) kapsamında meta-genelleştirilmiş gradient (META-GGA) yaklaşımı kullanılarak yapılmıştır. Dört farklı tip manyetik düzen için enerji-hacim eğrileri ve hesaplanan kohesif ve oluşum enerjileri göz önüne alındığında, bu bileşiklerin A-tipi antiferromanyetik yapıya sahip oldukları tespit edilmiştir. Ayrıca ilgili sistemlerin A-tipi antiferromanyetik düzende incelenen elektronik davranışları, elektronik bant yapılarında küçük bant boşluklarına sahip olmaları nedeniyle yarı-iletken olduklarını göstermektedir (Ga4P3Mn için Eb = 0.23 eV ve Ga4As3Mn için Eb = 0.16 eV).

Anahtar Kelimeler:

Yarı-iletken, Antiferromanyetizma, ab initio hesaplamaları, Youğunluk fonksiyonel teorisi

The First-Principles Study On The Investigation of Magnetic and Electronic Properties of Ga4X3Mn (X = P and As)

In this study, the magnetic nature and also, electronic characteristics of Ga4X3Mn (X=P and As) systems, which have simple cubic structure confirming P4 ̅3m space group and 215 space number, have been reported. All calculations realized within the framework of ab initio simulation methods have been performed using the meta-generalized gradient (META-GGA) approach within the Density Functional Theory (DFT). In view of the energy-volume curves and the calculated cohesive and formation energies for considering four different types of magnetic orders, it has been detected that these compounds have A-type antiferromagnetic nature. Also, the examined electronic behaviors in the A-type antiferromagnetic order of the related systems show that all two compounds are semiconductors due to having small band gaps in their electronic band structures (Eg = 0.23 eV for Ga4P3Mn and Eg = 0.16 eV for Ga4As3Mn).

Keywords:

Semiconductor, Antiferromagnetism, Ab initio calculations, Density functional theory,

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