Lattice and magnetic dynamics in YVO3 Mott insulator studied by neutron scattering and first-principles calculations

dc.creatorTao, Yu
dc.creatorAbernathy, Douglas L.
dc.creatorChen, Tianran
dc.creatorYildirim, Taner
dc.creatorYan, Jiaqiang
dc.creatorZhou, Jianshi
dc.creatorGoodenough, John B,
dc.creatorLouca, Despina
dc.description.abstractThe Mott insulator YVO3 with TN = 118 K is revisited to explore the role of spin, lattice and orbital correlations across the multiple structural and magnetic transitions observed as a function of temperature. Upon cooling, the crystal structure changes from orthorhombic to monoclinic at 200 K, and back to orthorhombic at 77 K, followed by magnetic transitions. From the paramagnetic high temperature phase, C-type ordering is first observed at 118 K, followed by a G-type spin re- orientation transition at 77 K. The dynamics of the transitions were investigated via inelastic neutron scattering and first principles calculations. An overall good agreement between the neutron data and calculated spectra was observed. From the magnon density of states, the magnetic exchange constants were deduced to be Jab = Jc = -5.8 meV in the G-type spin phase, and Jab = -3.8 meV, Jc = 7.6 meV at 80 K and Jab = -3.0 meV, Jc = 6.0 meV at 100 K in the C-type spin phase. Paramagnetic scattering was observed in the spin ordered phases, well below the C-type transition temperature, that continuously increased above the transition. Fluctuations in the temperature dependence of the phonon density of states were observed between 50 and 80 K as well, coinciding with the G-type to C-type transition. These fluctuations are attributed to optical oxygen modes above 40 meV, from first principles calculations. In contrast, little change in the phonon spectra is observed across TN.
dc.description.departmentCenter for Dynamics and Control of Materials
dc.description.sponsorshipThis work has been supported by the Department of Energy, Grant number DE-FG02-01ER4592. This work was also partly supported by the Materials Research Sci- ence and Engineering Centers, National Science Founda- tion, Grant number DMR-1720595, by providing sample used in this work and by the National Institute of Stan- dards and Technology, US Department of Commerce, in providing computing resources for DFT calculations used in this work.
dc.relation.ispartofCenter for Dynamics and Control of Materials Publications
dc.titleLattice and magnetic dynamics in YVO3 Mott insulator studied by neutron scattering and first-principles calculations

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