Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases
نویسندگان
چکیده
The high-pressure behavior of Ca3N2 is studied up 100 GPa using density functional theory. Evaluation of many hypothetical polymorphs of composition A3X2 leads us to propose four high-pressure polymorphs for both Rand -Ca3N2: (1) an anti-Rh2O3-II structure at 5 GPa, (2) an anti-B-sesquioxide structure at 10 GPa, (3) an anti-A-sesquioxide structure at 27 GPa, and (4) a hitherto unknown hexagonal structure (P63/mmc), derived from the post-perovskite structure of CaIrO3, at 38 GPa. The development of the density and bulk modulus under pressure has been examined.
منابع مشابه
Quantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes
In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...
متن کاملQuantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes
In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...
متن کاملInvestigation of phononic, dynamic and thermal properties of indium nitride in different phases
In this paper, the phonon, dynamic and thermal properties of indium nitride in two phases are investigated. The calculations are performed using the pseudopotantial method in the framework of density functional theory and by using the quantum-espresso Package. In the calculations, the exchange-correlation terms of LDA, GGA and PBE0 approximation are used. Investigation of phononic properties s...
متن کاملStudy of 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, using density functional theory
High Energy Materials is a term that is used for explosives, propellants and pyrotechnics. Explosives are used for military applications. 5-Picrylamino-1,2,3,4-tetrazole(PAT) is an explosive substance. In this study the reactions of the 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, with density function...
متن کاملStudy of 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, using density functional theory
High Energy Materials is a term that is used for explosives, propellants and pyrotechnics. Explosives are used for military applications. 5-Picrylamino-1,2,3,4-tetrazole(PAT) is an explosive substance. In this study the reactions of the 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, with density function...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2009