Density functional study of the actinide nitrides

Abstract

The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic properties of the actinide compounds AnN (An = Ac, Th, Pa, U, Np, Pu, Am). The theoretical formalism used is the generalized gradient approximation to density functional theory (GGA-DFT) with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional.Each compound has been studied at six levels of theory: non-magnetic (NM), non-

GGA+U studies of the early actinide mononitrides and dinitrides

“…We find a favorable comparison with the AE [22] results for the various AcN compounds considered. For ThN, we obtain reasonable results without the inclusion of the Hubbard U parameter.…”

“…Atta-Fynn et al [22] treated all the nitrides on equal footing at different magnetic configurations with and without spin orbit coupling (SOC). They showed that the type-I antiferromagnetic (AFM) configuration gives similar results to the type-II AFM configuration and results in a more energetically favorable configuration with the inclusion of SOC.…”

“…[22,23,10,24] Petit et al [10] investigated some actinide mono-carbides and mononitrides using the self-interaction corrected (SIC) local spin-density approximation. These authors observed ionic character in the mononitrides, increased localization in PuN, and an itinerant picture for UN.…”

First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity

“…Besides playing an important role in both technological applications and environmental issues, Pu metal and its oxides show many intricate physical behaviors due to the complex electronic structure properties of 5f states [1][2][3][4]. Therefore, a thorough understanding of the physical and chemical properties of PuO 2 is of great significance, full of challenges and has always attracted attention.…”

First Principles Simulations on Surface Properties and Oxidation of Nitride Nuclear Fuels

“…[30], the same LAPW formalism within the GGA approximation was used to study the structural, electronic, and magnetic properties of the actinide compounds. The observed chemical bonding between the actinides and nitrogen was characterized by a significant ionic character.…”