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Spin density in YTiO3 : I. Joint refinement of polarized neutron diffraction and magnetic x-ray diffraction data leading to insights into orbital ordering
- Source :
- Physical Review B. 96
- Publication Year :
- 2017
- Publisher :
- American Physical Society (APS), 2017.
-
Abstract
- Orbital ordering below 30 K was previously observed in the ferromagnetic ${\text{YTiO}}_{3}$ compound both by polarized neutron diffraction (PND) and x-ray magnetic diffraction (XMD). In this paper we report a procedure for the joint refinement of a unique spin-density model based on both PND and XMD data. The distribution of the unpaired $3d$ electron of titanium is clearly seen on the magnetization density reconstructed by the maximum entropy method from the PND data collection at 5 K. The ${\text{Ti}}^{3+}$ $3d$ orbital populations obtained by joint model refinement are discussed in terms of the orbital ordering scheme. Small but significant magnetic moments on apical oxygen ${\text{O}}_{1}$ and yttrium atoms are found. The agreement between experimental and theoretical spin densities obtained using density functional theory is discussed.
- Subjects :
- Physics
Diffraction
Condensed matter physics
Magnetic moment
Neutron diffraction
02 engineering and technology
021001 nanoscience & nanotechnology
01 natural sciences
Magnetization
Nuclear magnetic resonance
Ferromagnetism
0103 physical sciences
X-ray crystallography
Density functional theory
010306 general physics
0210 nano-technology
Spin (physics)
Subjects
Details
- ISSN :
- 24699969 and 24699950
- Volume :
- 96
- Database :
- OpenAIRE
- Journal :
- Physical Review B
- Accession number :
- edsair.doi...........87664961b3a9e394e82ab19974f67f06