Neutron diffraction study of the magnetic structure of α-Mn2O3

Regulski, Marcin; Przeniosło, R.; Sosnowska, I.; Hohlwein, D.; Schneider, R.

doi:10.1016/s0925-8388(03)00591-7

Cited by 92 publications

(50 citation statements)

References 12 publications

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“…Regarding magnetic ordering of the a-Mn 2 O 3 bulk phase, a neutron study has shown [13] that majority of the magnetic peaks disappear above T N~8 0 K (a similar transition temperature T N~7 9 -80 K was reported also from heat capacity measurements [14] and magnetic susceptibility and Mö ssbauer effect [15] on Mn 2-x Fe x O 3 ). According to the neutron results [13], magnetic order in the bulk a-Mn 2 O 3 can be described by a set of six collinear AFM spin arrangements on a cubic lattice. The peak at 80 K in the M(T) of the investigated b-MnO 2 nanorods can be thus associated with the magnetic ordering within the a-Mn 2 O 3 surface layer.…”

Section: Discussionsupporting

confidence: 56%

Synthesis, structure and magnetic properties ofβ-MnO 2 nanorods

et al. 2007

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We present synthesis, structure and magnetic properties of structurally well-ordered single-crystalline b-MnO 2 nanorods of 50-100 nm diameter and several lm length. Thorough structural characterization shows that the basic b-MnO 2 material is covered by a thin surface layer (~2.5 nm) of a-Mn 2 O 3 phase with a reduced Mn valence that adds its own magnetic signal to the total magnetization of the b-MnO 2 nanorods. The relatively complicated temperature-dependent magnetism of the nanorods can be explained in terms of a superposition of bulk magnetic properties of spatially segregated b-MnO 2 and a-Mn 2 O 3 constituent phases and the soft ferromagnetism of the thin interface layer between these two phases.

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Section: Discussionsupporting

confidence: 56%

Synthesis, structure and magnetic properties ofβ-MnO 2 nanorods

et al. 2007

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“…The relative energies agree with experiment, where the orthorhombic structure is considered stable at low temperature [46,50]. The structure was only simulated in its ferromagnetic (FM) form as there is no consensus yet on its low temperature magnetic structure from experiment [56,57].…”

Section: Ii/iii) and Mno(ii) For The Manganese Oxides Insupporting

confidence: 58%

Thermodynamic stability of LaMnO3and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst

et al. 2011

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The phase stability of LaMnO 3 with respect to its competing oxides is studied using hybridexchange density functional theory (DFT) as implemented in CRYSTAL09. The underpinning DFT total energy calculations are embedded in a thermodynamic framework that takes optimal advantage of error cancellation within DFT. It has been been found that by using the ab initio thermodynamic techniques described here, the standard Gibbs formation energies can be calculated to a significantly greater accuracy than was previously reported (a mean error of 1.6% with a maximum individual error of -3.0%). This is attributed to both the methodology for isolating the chemical potentials of the reference states, as well as the use of the B3LYP functional to thoroughly investigate the ground state energetics of the competing oxides.

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“…For their magnetic orders of cubic d-Pu and PuO 2 , our DFT + U calculations and other similar calculations by other researchers show that the collinear 1 À k antiferromagnetic (AFM) states along (1 0 0) lattice direction are energetically more favorable than nonmagnetic (NM) and ferromagnetic (FM) states. For Pu 2 O 3 , we compare the total energy of the so-called 1 À k AFM configuration (AFM-1) mentioned above and the magnetic configuration (AFM-2) proposed by Regulski et al [36]; in the latter configuration, its spin arrangements have four sublattices I, II, III and IV, as shown in Fig. 1 Total energy calculations are performed with VASP code, the projector augmented wave (PAW) method, and relativistic effective core potentials (ECPs) [37][38][39].…”

Section: Computational Detailsmentioning

confidence: 99%

First-principles DFT +U calculations on the energetics of Ga in Pu, Pu2O3 and PuO2

Qiu

et al. 2016

Computational Materials Science

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Neutron diffraction study of the magnetic structure of α-Mn2O3

Cited by 92 publications

References 12 publications

Synthesis, structure and magnetic properties ofβ-MnO 2 nanorods

Synthesis, structure and magnetic properties ofβ-MnO 2 nanorods

Thermodynamic stability of LaMnO3and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst

First-principles DFT +U calculations on the energetics of Ga in Pu, Pu2O3 and PuO2

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