24 citations · 46 across the 7 of their papers we have counts for
7 papers
A test drive for exchange-correlation functionals on noncollinear magnets: MnIr, MnGe, NiS, and YMnO
Marie-Therese Huebsch, Martijn Marsman, Jacques K. Desmarais +2
A first-principles description of noncollinear magnets is challenging, and the practical behavior of genuinely noncollinear exchange-correlation approximations is largely untested.…
NMR chemical shielding for solid-state systems using spin-orbit coupled ZORA GIPAW
T. Speelman, M. -T. Huebsch, R. W. A. Havenith +2
We present an implementation of spin-orbit coupling (SOC) for the computation of nuclear magnetic resonance (NMR) chemical shielding tensors within linear response theory. Our impl…
Capturing exchange-correlation spin-torque effects with a semilocal functional
Marie-Therese Huebsch, Fabien Tran, Martijn Marsman
We cure the lack of exchange-correlation (XC) spin torque in semilocal XC functionals by treating XC effects in the framework of spin-current-density-functional theory (SCDFT), and…
Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles
Marie-Therese Huebsch, Yuske Nomura, Shiro Sakai +1
The magnetic ground states of RuO and RuO with Pr, Gd, Ho, and Er, as well as Ca, Cd are predicted devising a combination of the cluster-multipo…
Fully filling-controlled pyrochlore ruthenates: emergent ferromagnetic-metal state and geometrical Hall effect
Ryoma Kaneko, Kentaro Ueda, Shiro Sakai +4
Carrier doping to the Mott insulator is essential to produce highly correlated metals with emergent properties. Pyrochlore ruthenates, PrRuO (Ru- electron num…
First-Principles Design of Halide-Reduced Electrides: Magnetism and Topological Phases
Tonghua Yu, Motoaki Hirayama, José A. Flores-Livas +3
We propose a design scheme for potential electrides derived from conventional materials. Starting with rare-earth-based ternary halides, we exclude halogens and perform global stru…
Benchmark for Ab Initio Prediction of Magnetic Structures based on Cluster-Multipole Theory
Marie-Therese Huebsch, Takuya Nomoto, Michi-To Suzuki +1
The cluster multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magneti…