@article{(Open Science Index):https://publications.waset.org/pdf/10000569,
	  title     = {Physical Properties of Uranium Dinitride UN2 by Using Density Functional Theory (DFT and DFT+U)},
	  author    = {T. Zergoug and  S.H. Abaidia and  A. Nedjar and  M. Y. Mokeddem},
	  country	= {},
	  institution	= {},
	  abstract     = {Physical properties of uranium dinitride (UN2) were
investigated in detail using first principle calculations based on
density functional theory (DFT). To study the strong correlation
effects due to 5f uranium valence electrons, the on-site coulomb
interaction correction U via the Hubbard-like term (DFT+U) was
employed. The UN2 structural, mechanical and thermodynamic
properties were calculated within DFT and Various U of DFT+U
approach.
The Perdew–Burke–Ernzerhof (PBE.5.2) version of the
generalized gradient approximation (GGA) is used to describe the
exchange-correlation with the projector-augmented wave (PAW)
pseudo potentials.
A comparative study shows that results are improved by using the
Hubbard formalism for a certain U value correction like the structural
parameter. For some physical properties the variation versus
Hubbard-U is strong like Young modulus but for others it is weakly
noticeable such as bulk modulus.
We noticed also that from U=7.5 eV, elastic results don’t agree
with the cubic cell because of the C44 values which turn out to be
negative.
},
	    journal   = {International Journal of Materials and Metallurgical Engineering},
	  volume    = {9},
	  number    = {1},
	  year      = {2015},
	  pages     = {175 - 179},
	  ee        = {https://publications.waset.org/pdf/10000569},
	  url   	= {https://publications.waset.org/vol/97},
	  bibsource = {https://publications.waset.org/},
	  issn  	= {eISSN: 1307-6892},
	  publisher = {World Academy of Science, Engineering and Technology},
	  index 	= {Open Science Index 97, 2015},
	}