Galyum Nitrür’ün Kararlı Rocksalt ve Wurtzite Fazlarının Fiziksel Özelliklerinin Abinitio Hesabıyla Belirlenmesi

Perdew-Burke-Ernzerhof (PBE) tarafından parametrelize edilmiş, genelleştirilmiş eğim yaklaşımı (GGA) dahil olan Yoğunluk Fonksiyonel Teorisi (DFT) kullanılarak, ab-initio toplam enerji hesapları yapılmıştır. Rocksalt B1 ve wurtzite B4 fazlarının fiziksel özelliklerini araştırmak için PAW potansiyeli Ga-4$s2$4$p1$ ve N-2$p2$2$p3$ valans elektron konfigürasyonu ile iyonlar ve elektronlar arasındaki etkileşimi tanımlamak için kullanılmıştır. Ortak teğet yapımı kullanılarak, B4 yapısından B1 yapısına denge geçiş basıncı (Pt) 33.66 GPa olarak hesaplanmıştır. DFT hesapları wurtzite B4’ün en üst bandlarının -0.256 eV ile Fermi seviyesi arasında çoğunlukla N-p durumlarına bağlı olduğunu ortaya koymaktadır. En düşük iletim bandı N-s ve Ga-s durumlarının bir karışımından oluşmaktadır. Valans bandının maksimumu ve iletim bandının minimumu Γ simetri noktasında meydana gelmektedir. Buna paralel olarak, GaN’ün B4 fazı Γ noktasında 1.702 eV olarak hesaplanan bir dolaysız (direkt) band aralığına sahiptir. Rocksalt B1 fazının en yüksek valans bandı başlıca N-2p durumlarının katkılarından oluşmaktadır. Rocksalt B1 fazının dolaylı (in direkt) band aralığının valans bandının en üst bölgesi L-noktasından iletim bandının en alt bölgesi X yönünde olduğu rapor edilmesine rağmen [7], biz dolaylı (in direkt) band aralığını valans bandının en üst bölgesi L noktasından iletim bandının en alt bölgesi Γ yönünde olduğunun gözlemledik. Rocksalt B1 fazı için bizim hesapladığımız dolaylı (in direkt) band aralığı değeri 0.777 eV’dir ve önceki çalışmalardan daha düşüktür.

Ab-initio Calculations of the Physical Properties in Gallium Nitride at Equilibrium Phases: Rocksalt and Wurtzite

Ab-initio total energy calculations have been performed utilizing theDensity Functional Theory (DFT) inside the generalized gradient approximation(GGA) parameterized by Perdew-Burke-Ernzerhof (PBE). Interactions of the ionsand electrons with each other’s was characterized via PAW potential within thevalance electron configurations Ga-4$s2$4$p1$ and N-2$p2$2$p3$ to investigate the physicalproperties in the rocksalt B1 and wurtzite B4 phases. The equilibrium transitionpressure (Pt) from B4 to B1 was estimated at about 33.66 GPa by using the commontangent construction. The DFT calculations indicate that the upper bands of wurtziteB4 between -0.256 eV and the Fermi level were mostly owing to N-p states. Thelowest conduction bands were consisted of a mixture of N-s and Ga-s states. Thevalance band maximum and the conduction band minimum occured at the Γsymmetry point. Concordantly, B4 phase of GaN had a direct band gap at Γ-point,which calculated as 1.702 eV. The highest valance band of rocksalt B1 wereconsisted of with a major contribution of N-2p states. Although, the indirect bandgap of the rocksalt B1 phase has been reported from the valance band maximum atthe L-point to the conduction band minimum along the X direction [7], we observedthe indirect energy band gap from the valance band maximum at the L-point to theconduction band minimum along the Γ direction. Our calculated value of indirectenergy band gap for the rocksalt B1 phase was 0.777 eV and it was lower than theprevious calculations.

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