Multiferroik BaMnF4 Bileşiğin Yapısal, Mekanik ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi

Year 2018, Volume: 18 Issue: 2, 434 - 440, 31.08.2018

Selami Palaz

Abstract

Multiferroik BaMnF4 bileşiğin yapısal, mekanik ve elektronik özellikleri spin polarize genelleştirilmiş gradyent yaklaşımı (GGA) altında yoğunluk fonksiyoneli teorisi (DFT) kullanılarak incelendi. Hesaplanan örgü parametreleri mevcut deneysel ve teorik değerler ile uyum içindedir. BaMnF4 bileşiğin spin up (spin yukarı) ve spin down (spin aşağı) için hesaplanan Eg (yasak enerji aralığı) değeri sırasıyla 1.94 eV ve 6.3 eV dir. BaMnF4 bileşiği her iki spin için indirekt bant aralığına sahiptir. Elektronik bant yapısına karşılık gelen toplam ve parçalı durum yoğunlukları hesaplandı ve yorumlandı. Elastik sabitleri, bulk modülü, shear modülü, Young modülü, Poisson oranı, anizotopi değerleri, ortamdaki ses hızları ve Debye sıcaklığı gibi bazı temel fiziksel parametreleri hesaplandı ve yorumlandı.

Keywords

Elektronik özellikle, Mekanik özellikler, Elastik sabitler

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