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27 papers
Violation of the Rule of Parsimony: Mixed Local Moment and Itinerant Fe Magnetism in FeGeN
Mari Tsumuraya, David J. Singh
Ternary iron nitrides are of considerable interest due to their diverse magnetic properties. We find, based on first principles calculations, that the relatively minor structural d…
Spectral Evidence for Unidirectional Charge Density Wave in Detwinned BaNiAs
Yucheng Guo, Mason Klemm, Ji Seop Oh +16
The emergence of unconventional superconductivity in proximity to intertwined electronic orders is especially relevant in the case of iron-based superconductors. Such order consist…
Complex structure due to As bonding and interplay with electronic structure in superconducting BaNi2As2
Bing-Hua Lei, Yucheng Guo, Yaofeng Xie +3
BaNi2As2 is a superconductor chemically related to the Fe-based superconductors, with a complex and poorly understood structural phase transition. We show based on first principles…
Competing magnetic orders in quantum critical SrRuO
A. Putatunda, G. Qin, W. Ren +1
We investigated SrRuO, a quantum critical metal that shows a metamagnetic quantum phase transition and electronic nematicity, through density functional calculations. T…
Density Functional Methods for the Magnetism of Transition Metals: SCAN in Relation to Other Functionals
Y. Fu, D. J. Singh
We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately…
Spin excitations and the Fermi surface of superconducting FeS
Haoran Man, Jiangang Guo, Rui Zhang +17
High-temperature superconductivity occurs near antiferromagnetic instabilities and nematic state. Debate remains on the origin of nematic order in FeSe and its relation with superc…