2011

Antiperovskit SnNCa3 Bileşiğinin Yapısal, Elektronik ve Elastik Özelliklerinin Teorik Olarak İncelenmesi

Kübik fazdaki antiperovskit SnNCa3 bileşiğinin yapısal, mekanik, elektronik ve fonon özellikleri yoğunluk fonksiyonel teorisi kullanılarak sistematik olarak incelenmiştir. Hesaplanan örgü sabitleri ve bulk modülleri literatürdeki verilerle mükemmel bir uyum içerisindedir. Bileşiğin mekanik kararlılığı elde edilen elastik sabitlerinden yola çıkılarak değerlendirilmiştir. Sonuçlar bileşiğin mekanik kararlı olduğunu göstermiştir. Pugh kriterine göre ise de bileşik kırılgandır. Bileşiğin elektronik bant yapısı metalik karakterde olduğunu göstermiş olup, iletkenliğe en büyük katkı Sn-5p, N-2p ve Ca-3d orbitallerindeki elektronlardan gelmektedir. Fonon dağılım eğrileri ve onlara karşılık gelen durum yoğunlukları yoğunluk fonksiyonel pertürbasyon teorisi çerçevesinde lineer tepki yaklaşımı kullanılarak ilk defa elde edilmiştir. Elde edilen fonon eğrilerine göre SnNCa3 anti perovskit bileşiği dinamik kararlıdır.

A Theoretical Study of Structural, Electronic and Elastic Properties of the Antiperovskite SnNCa3

The structural, mechanical, electronic and phonon properties ofantiperovskite SnNCa3 compound in the cubic phase were systematicallyinvestigated by means of the density functional theory. The computed latticeconstants and bulk modulus are well in accordance with the literature. Themechanical stability of the compound was examined via obtained elastic constants.The results indicated that SnNCa3 antiperovskite compound is mechanically stableand brittle based on the Pugh`s criteria. The electronic band structure of thecompound suggest that the material is metallic; the largest contribution to theconductivity are due to electrons of Sn-5p, N-2p and Ca-3d orbitals. In addition,phonon distribution curves and their corresponding density of states wereobtained for the first time using the linear response approach by means of thedensity functional perturbation theory. The phonon properties investigationexhibited that SnNCa3 antiperovskite compound is dynamically stable.

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