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11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnF2 by Materials Project

MnF2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. F1- is bonded in a distorted trigonal planar geometry to three equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnF2 by Materials Project

MnF2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.14 Å) and four longer (2.17 Å) Mn–F bond lengths. F1- is bonded in a trigonal planar geometry to three equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Observation of spin‑wave altermagnetic splitting in MnF2

-Contents of the Data Repository: - Polarized neutron diffraction data acquired in the (HK0) scattering plane. - Inelastic neutron scattering (INS) data from both unpolarized and polarized measurements with an incident neutron energy of Ei =9 meV.- - Reduced multidimensional single-crystal datasets (MDE) and corresponding S(Q,ω) slices used to generate all figures presented in the manuscript. - Julia source code and supporting input files used for spin-wave calculations, model fitting, and simulation of neutron scattering intensity maps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on MnF2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
NASA NTRS1973

Effects of size, shape, and frequency on the antiferromagnetic resonance linewidth of MnF

The research concerning the properties and application of solid state materials at submillimeter frequencies is summarized. Work reported includes: far infrared Fourier spectroscopy; studies of the antiferromagnetic resonance line in MnF2 at millimeter wavelengths; numerical solution of the equations of motion of a general two-sublattice antiferromagnet; study of antiferromagnetic resonance line in NiO powder; and resonance investigations of several indium thisospinels at millimeter wavelengths.

Obrien, K. C.↗
NASA NTRS1984

Surface sensitive photoemission EXAFS: A new structural tool

A new technique for surface EXAFS has been developed. In this technique the absorption fine structure is observed by monitoring the photoelectrons emitted from core levels as a function of photon energy. The surface sensitivity is achieved by detecting elastic photoelectrons that escape to the vacuum from a few atomic layers near the surface. EXAFS from Mn 3p and F2s outer core levels in MnF2 were measured, the results were compared with transmission EXAFS from Mn ls core level and good agreement was found. This development is significant because: (1) almost all elements have suitable core levels of low binding energy; (2) since photopeaks from adjacent core levels do not cross as the photon energy is varied, the limitations imposed on other surface EXAFS techniques by this interference is removed. Auger electrons, which have fixed kinetic energies and so can cross photopeaks, will generally have low energies if they originate from outer core levels and be unlikely to appear in the EXAFS region of kinetic energies, i.e., in excess of about 50 eV; (3) VUV light is used, which greatly extends the usable range of photon energies; (4) more than one element in a solid may be studied with the same monochromator. The experiments were carried out on the VUV beam line U14A at NSLS.

Choudhary, K. M.↗
DOE OSTI2023

A theory for colors of strongly correlated electronic systems

Many strongly correlated transition metal insulators are colored, even though they have band gaps much larger than the highest energy photons from the visible light. An adequate explanation for the color requires a theoretical approach able to compute subgap excitons in periodic crystals, reliably and without free parameters—a formidable challenge. The literature often fails to disentangle two important factors: what makes excitons form and what makes them optically bright. We pick two archetypal cases as examples: NiO with green color and MnF 2 with pink color, and employ two kinds of ab initio many body Green’s function theories; the first, a perturbative theory based on low-order extensions of the $GW$ approximation, is able to explain the color in NiO, while the same theory is unable to explain why MnF 2 is pink. We show its color originates from higher order spin-flip transitions that modify the optical response, which is contained in dynamical mean-field theory (DMFT). We show that symmetry lowering mechanisms may determine how ‘bright’ these excitons are, but they are not fundamental to their existence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗