Journal
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
Volume 70, Issue 10, Pages 797-804Publisher
WALTER DE GRUYTER GMBH
DOI: 10.1515/zna-2015-0216
Keywords
Ab Initio Calculations; Electronic Structure; Magnetic Phase Transition; Mechanical Properties; Oxides
Categories
Funding
- UGC, India [F: 30-36/2011 SA-II]
Ask authors/readers for more resources
The ground-state properties, electronic structure, magnetic and mechanical properties of cobalt oxide (CoO) and nickel oxide (NiO) are investigated using generalised gradient approximation parameterised by Perdew-Burke-Ernzerhof (GGA-PBE) and GGA-PBE + U formalisms. These oxides are found to be stable in the antiferromagnetic (AFM) state at normal pressure. The computed lattice parameters are in agreement with the experimental and other theoretical works. Pressure-induced magnetic transition from AFM to ferromagnetic (FM) state is predicted in NiO at a pressure of 84 GPa. Both these compounds are found to be mechanically stable in the AFM state at normal pressure.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available