Optical and magneto-optical properties of single crystalline uranium nitride

Marutzky, Michael; Barkow, U.; Schoenes, J.; Troć, R.

doi:10.1016/j.jmmm.2005.04.008

Cited by 16 publications

(14 citation statements)

References 17 publications

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“…17 This result is in good agreement with our DFT-LCAO (2.27 e, see Table 3) and FP LAPW (2.17 e 6 ) values for U5f populations. As to U6d orbitals, their participation in the chemical bonding is seen from Table 3: for the RECP MT78, 6d population is 1.11 e, but for both RECPs-60 it is 1.96 e. It is also seen that the covalent part of bonding is defined mainly by N2p orbitals.…”

supporting

confidence: 89%

“…In a crude ionic bonding picture, the U6d and 7s electrons fill the N2p states and the three U5f electrons form the highest occupied molecular orbital (HOMO). 17 The LCAO calculations allow one to study this qualitative picture in more detail, analyzing the changes of the free atom electronic structure due to the chemical bonding formation, and to connect the energy bands of a solid with the atomic states. However, the first LCAO electronic structure calculations of crystalline UN have been only recently performed.…”

Section: Previous Ab Initio Simulations On Un Bulkmentioning

confidence: 99%

“…13,17 The partly covalent bonds are formed by the interaction of U5f and 6d states with the N2p states. It was shown that the inclusion of 5f electrons in the atomic core (RECP81 13 ) introduces small changes in the calculated cohesive energy of UN crystal and electron charge distribution.…”

Section: Lcao and Pw Calculations On Un Bulkmentioning

confidence: 99%

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A first‐principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations

et al. 2008

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LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribution, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band structure and magnetic structure at low temperatures. All calculations indicate mixed metallic-covalent chemical bonding in UN crystal with U5f states near the Fermi level. On the basis of the experience accumulated in UN bulk simulations, we compare the atomic and electronic structure as well as the formation energy for UN(001) surface calculated on slabs of different thickness using both DFT approaches.

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supporting

confidence: 89%

Section: Previous Ab Initio Simulations On Un Bulkmentioning

confidence: 99%

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A first‐principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations

et al. 2008

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“…At low temperatures, the long-range antiferromagnetism is suppressed and a ferromagnetic component is induced producing a cluster glass type of ordering and eventually, UN indicates a weak Pauli paramagnetism. Marutzky et al [14] have reported optical measurements from 1 to 10eV and magneto-optical measurements from 1 to 5 eV on an UN single crystal. Compared to the results for uranium monopnictides, they found an increased hybridization of the U (5f) states with the U (6d) and N (2p) states.…”

Section: Introductionmentioning

confidence: 99%

Density functional study of the actinide nitrides

2007

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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-

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“…A highly dispersive band was observed for UN near the Fermi level centered at Γ(X) point, whose bottom is located at about 2 eV. First magneto-optical Kerr effect measurements on UN also showed narrow U(5f) band around the Fermi level as well as increased hybridization of the U(5f) states with U(6d) and N(2p) states as compared to similar data for heavier uranium monopnictides [17]. On the other hand, uranium nitride has the smallest U-U distance amongst the UX compounds (X=N, P, As, Sb, S, Se, and Te) which is equal to 3.46 Å being close to the critical 3.4 Å value given by Hill diagrams separating non-magnetic from magnetic compounds.…”

Section: Experimental Study Of Un Propertiesmentioning

confidence: 53%