Electronic structure and magnetic properties of RuFe{sub 3}N nitride

Journal Article · Sun Nov 15 00:00:00 EST 2009 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2009.07.061· OSTI ID:21372405

Santos, A.V. dos, ^[1]; Kuhnen, C A ^[2]

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1. Departamento de Ciencias Exatas e da Terra URI (DCET-URI), Av. Universidade das Missoes, 464, 98892-98470 Santo Angelo, RS (Brazil)
2. Departamento de Fisica, UFSC, 88040-900 Florianopolis, SC (Brazil)

Self-consistent band structure calculations were performed on nitride RuFe{sub 3}N in order to investigate its magnetic and ground state properties. The Linear Muffin-Tin Orbital (LMTO) method was employed and calculations were performed at several lattice parameters so as to obtain the RuFe{sub 3}N equilibrium volume. Nonmagnetic and ferromagnetic LMTO calculations have shown that the RuFe{sub 3}N stable stage is ferromagnetic with constant lattice equilibrium of 7.2502 atomic units (a.u.). At equilibrium volume the LMTO calculations have given magnetic moments of 1.25 and 1.63 mu{sub B} at Ru and Fe sites, respectively, and no magnetic moment at N sites. The analysis of states density at equilibrium volume as well as the results for charge transfer illustrates why this ruthenium nitride is ferromagnetic. The LMTO calculations anticipate that the magnetic moment, the hyperfine field (the Fermi contact) and the isomer shift show a strong dependence on the lattice spacing. - Graphical Abstract: Total energy curves, versus lattice spacing for the RuFe{sub 3}N nitride. It is observed an energy difference between ferromagnetic and paramagnetic states, which provides high critic pressure.

• OSTI ID: 21372405
• Journal Information: Journal of Solid State Chemistry, Vol. 182, Issue 11; Other Information: DOI: 10.1016/j.jssc.2009.07.061; PII: S0022-4596(09)00362-4; Copyright (c) 2009 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ELECTRONIC STRUCTURE
EQUILIBRIUM
GROUND STATES
IRON COMPOUNDS
ISOMER SHIFT
LATTICE PARAMETERS
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
MUFFIN-TIN POTENTIAL
PARAMAGNETISM
PEROVSKITE
RUTHENIUM NITRIDES
ENERGY LEVELS
MAGNETISM
MINERALS
NITRIDES
NITROGEN COMPOUNDS
OXIDE MINERALS
PEROVSKITES
PHYSICAL PROPERTIES
PNICTIDES
POTENTIALS
REFRACTORY METAL COMPOUNDS
RUTHENIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS