Multiferroik BaMnF 4 Bileşiğin Yapısal, Mekanik ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi

Multiferroik BaMnF 4 bileşiğin yapısal, mekanik ve elektronik özellikleri spin polarize genelleştirilmişgradyent yaklaşımı (GGA) altında yoğunluk fonksiyoneli teorisi (DFT) kullanılarak incelendi. Hesaplananörgü parametreleri mevcut deneysel ve teorik değerler ile uyum içindedir. BaMnF 4 bileşiğin spin up (spinyukarı) ve spin down (spin aşağı) için hesaplanan Eg (yasak enerji aralığı) değeri sırasıyla 1.94 eV ve 6.3eV dir. BaMnF 4 bileşiği her iki spin için indirekt bant aralığına sahiptir. Elektronik bant yapısına karşılıkgelen 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 sıcaklığıgibi bazı temel fiziksel parametreleri hesaplandı ve yorumlandı.

Investigation of Structural, Mechanical and Electronic of Multiferroic BaMnF 4 Compound: First Principle Calculations

The Structural, mechanical and electronic properties of the Multiferroic BaMnF 4 compound are investigated using density functional theory (DFT) within spin-polarized GGA approximation (Generalized Gradient Approximation). The calculated lattice parameters have been in agreement with the available experimental and theoretical value. Eg (forbidden energy gap) values calculated for spin up and spin down of the BaMnF 4 compound are 1.94 eV and 6.3 eV, respectively. The BaMnF 4 compound has an indirect band gap for both spins. Total and partial density of state corresponding to the electronic band structure are calculated and interpreted. Some fundamental physical parameters such as elastic constants, bulk modulus, shear modulus, Young modulus, Poisson's ratio, anisotropy values, sound velocities in the environment and Debye temperature were calculated and interpreted.

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