197 citations · 436 across the 9 of their papers we have counts for
8 papers · 1 filter
On parent structures of near-ambient nitrogen-doped lutetium hydride superconductor
Mingfeng Liu, Xiangyang Liu, Jiangxu Li +4
Recently, near-ambient superconductivity has been experimentally evidenced in a nitrogen-doped lutetium hydride by Dasenbrock-Gammon \emph{et al.} [Nature 615, 244 (2023)], which y…
Large spin Hall conductivity and excellent hydrogen evolution reaction activity in unconventional PtTe1.75 monolayer
Dexi Shao, Junze Deng, Haohao Sheng +6
Two-dimensional (2D) materials have gained lots of attention due to the potential applications. In this work, we propose that based on first-principles calculations, the (2…
A Unified Mechanism for Hydrogen Trapping at Metal Vacancies
Weiwei Xing, Xing-Qiu Chen, Gang Lu +2
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H…
Polymeric forms of carbon in dense lithium carbide
Xing-Qiu Chen, C. L. Fu, C. Franchini
The immense interest in carbon nanomaterials continues to stimulate intense research activities aimed to realize carbon nanowires, since linear chains of carbon atoms are expected…
Thickness dependent structural and electronic properties of CuO adsorbed on SrTiO3(100): a hybrid density functional theory study
C. Franchini, Xing-Qiu Chen, R. Podloucky
We discuss the structural and electronic properties of tetragonal CuO grown on SrTiO3(100) by means of hybrid density functional theory. Our analysis explains the anomalously large…
Ab initio prediction of half-metallic properties for the ferromagnetic Heusler alloys CoMSi (M=Ti, V, Cr)
Xing-Qiu Chen, R. Podloucky, P. Rogl
By means of density functional calculations the magnetic and electronic properties and phase stabilities of the Heusler compounds CoMSi (with M=Ti, V, Cr, Mn, Fe, Co, Ni) were…
Electronic features around Fermi level correlating to occurrence of magnetism or superconductivity in Laves-phase intermetallic compounds
Xing-Qiu Chen, Shu-Lan Wang, Xue-Yong Ding +1
Based on density functional calculations, the relationship between magnetism or superconductivity and electronic states around Fermi level were derived, and the location of the Fer…
A new polymorphic material? Structural degeneracy of ZrMn_2
Xing-Qiu Chen, W. Wolf, R. Podloucky +2
Based on density functional calculations, we propose that ZrMn_2 is a polymorphic material. We predict that at low temperatures the cubic C15, and the hexagonal C14 and C36 structu…