4 papers
Calculated Exchange Interactions and Sensitivity of Ni Two-Hole Spin State to Hund's Coupling in Doped NdNiO2
Xiangang Wan, Vsevolod Ivanov, Giacomo Resta +2
Using density functional based LDA+U method and linear-response theory, we study the magnetic exchange interactions of the superconductor Nd{1-x}Sr{x}NiO2. Our calculated nearest-n…
Two phase transitions driven by surface electron-doping in WTe
Antonio Rossi, Giacomo Resta, Seng Huat Lee +6
WTe is a multifunctional quantum material exhibiting numerous emergent phases in which tuning of the carrier density plays an important role. Here we demonstrate two non-monoto…
Hybridization effect on the X-ray absorption spectra for actinide materials: Application to PuB
Wei-ting Chiu, Roxanne M. Tutchton, Giacomo Resta +5
Studying the local moment and 5-electron occupations sheds insight into the electronic behavior in actinide materials. X-ray absorption spectroscopy (XAS) has been a powerful to…
Local Self-Energies for V and Pd Emergent from a Non-Local LDA+FLEX Implementation
Sergey Y. Savrasov, Giacomo Resta, Xiangang Wan
In the spirit of recently developed LDA+U and LDA+DMFT methods we implement a combination of density functional theory in its local density approximation (LDA) with a - and …