Mary Upton
Argonne National Laboratory
106 Papers
312 Citations
Mary Upton is an academic researcher from Argonne National Laboratory. The author has contributed to research in topics: Scattering & Resonant inelastic X-ray scattering. The author has an hindex of 26, co-authored 86 publications. Previous affiliations of Mary Upton include University of Illinois at Urbana–Champaign & Brookhaven National Laboratory.
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Papers
Crystal-Field Splitting and Correlation Effect on the Electronic Structure of A2IrO3
Hlynur Gretarsson,J. P. Clancy,Xuerong Liu,John Hill,Emil S. Bozin,Yogesh Singh,Soham Manni,Philipp Gegenwart,Jungho Kim,Ayman Said,Diego Casa,Thomas Gog,Mary Upton,Heung-Sik Kim,Jaejun Yu,Vamshi M. Katukuri,Liviu Hozoi,Jeroen van den Brink,Young-June Kim +18 more
TL;DR: The electronic structure of the honeycomb lattice iridates Na(2)IrO(3) and Li(2), which have been investigated using resonant inelastic x-ray scattering (RIXS), suggest that both can be described as spin-orbit Mott insulators, similar to the square lattice IrO(4).
269
Testing the Validity of the Strong Spin-Orbit-Coupling Limit for Octahedrally Coordinated Iridate Compounds in a Model System Sr 3 CuIrO 6
Xuerong Liu,Vamshi M. Katukuri,Liviu Hozoi,Wei-Guo Yin,Mark Dean,Mary Upton,Jungho Kim,Diego Casa,Ayman Said,Thomas Gog,Tongfei Qi,Gang Cao,Alexei M. Tsvelik,Jeroen van den Brink,John Hill +14 more
TL;DR: Effective Hamiltonian and ab inito quantum chemistry calculations find a strikingly large noncubic crystal field splitting comparable to the spin-orbit coupling, which results in a strong mixing of the j(eff)=1/2 and j(EFF)=3/2 states and modifies the isotropic wave functions on which many theoretical models are based.
124
X-ray Spectroscopic Characterization of Co(IV) and Metal–Metal Interactions in Co4O4: Electronic Structure Contributions to the Formation of High-Valent States Relevant to the Oxygen Evolution Reaction
Ryan G. Hadt,Dugan Hayes,Casey N. Brodsky,Andrew M. Ullman,Diego Casa,Mary Upton,Daniel G. Nocera,Lin X. Chen +7 more
TL;DR: A wide range of complementary X-ray spectroscopies coupled to DFT calculations are used to study Co(III)4O4 cubanes and their first oxidized derivatives, which provide insight into the high-valent Co(IV) centers responsible for the activity of molecular and heterogeneous OER catalysts.
100
Longer-range lattice anisotropy strongly competing with spin-orbit interactions in pyrochlore iridates
Liviu Hozoi,Hlynur Gretarsson,J. P. Clancy,Byung Gu Jeon,Bumsung Lee,Kee Hoon Kim,V. Yushankhai,V. Yushankhai,Peter Fulde,Peter Fulde,Diego Casa,Thomas Gog,Jungho Kim,Ayman Said,Mary Upton,Young-June Kim,Jeroen van den Brink +16 more
TL;DR: In this paper, it was shown that the primary source for quenching the spin-orbit interaction is not a distortion of the IrO{}_{6}$ octahedra but longer-range lattice anisotropies which inevitably break the local cubic symmetry.
81
Spin-orbit-driven magnetic structure and excitation in the 5d pyrochlore Cd2Os2O7.
Stuart Calder,J. G. Vale,Nikolay A. Bogdanov,Xuerong Liu,Xuerong Liu,C. Donnerer,Mary Upton,Diego Casa,Ayman Said,Mark D Lumsden,Zhiying Zhao,Zhiying Zhao,Jiaqiang Yan,Jiaqiang Yan,D. G. Mandrus,D. G. Mandrus,Satoshi Nishimoto,J. van den Brink,John Hill,D. F. McMorrow,A. D. Christianson,A. D. Christianson +21 more
TL;DR: The magnetic structure in Cd2Os2O7 is resolved with neutron diffraction and then via resonant inelastic X-ray scattering determine the salient electronic and magnetic energy scales controlling the MIT.