Structural and Electronic Properties of β-MnO2 Compound Under High Pressure for Energy Storage Devices

Year 2022, , 155 - 167, 15.06.2022

Çağatay Yamçıçıer

https://doi.org/10.31466/kfbd.999044

Abstract

In this study, the structural and electronic properties of the MnO2 compound were determined up to 120 GPa under hydrostatic pressure using the generalized gradient method (GGA) within the framework of density functional theory (DFT). In the study, the MnO2 compound transformed from the tetragonal structure with the space group P42/mnm to the orthorhombic structure with the space group Pnnm with the effect of gradually increasing pressure. Enthalpy and total energy calculations were performed to observe the agreement of the study with the experimental results. In addition, the electronic properties of the MnO2 compound were investigated in the study. As a result of the calculations, it was concluded that a phase transition occurred at approximately 9.8 GPa in the MnO2 compound and the transition from the tetragonal structure to the orthorhombic structure was concluded.

Keywords

Structural phase transition, Density functional theory, Ab-initio, Intermediate state, Energy storage

Enerji Depolama Cihazları için β-MnO2 Bileşiğinin Yüksek Basınç Altında Yapısal ve Elektronik Özellikleri

Abstract

Bu çalışmada, MnO2 bileşiğinin yapısal ve elektronik özellikleri hidrostatik basınç altında yoğunluk fonksiyonel teorisi (DFT) çerçevesinde genelleştirilmiş gradyant metodu (GGA) kullanılarak 120 GPa’ya kadar gerçekleştirildi. Çalışmada MnO2 bileşiği kademeli olarak artan basıncın etkisiyle uzay grubu P42/mnm olan tetragonal yapıdan uzay grubu Pnnm olan ortorombik yapıya dönüşmüştür. Çalışmanın deneysel sonuçlarla uyumunu gözlemlemek için entalpi ve toplam enerji hesaplamaları gerçekleştirildi. Ayrıca çalışmada MnO2 bileşiğinin elektronik özellikleri araştırıldı. Yapılan hesaplamalar sonucunda MnO2 bileşiğinde yaklaşık olarak 9.8 GPa’da bir faz geçişi meydana geldiği ve tetragonal yapıdan ortorombik yapıya geçildiği sonucuna varıldı.

Keywords

Yapısal faz geçişi, Yoğunluk fonksiyonel teori, Ab-initio, Ara durum, Enerji depolama

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