2017/09/30 by Y. Kang, Yoon-Gu Kang, Sun-Woo Kim +2
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Antiferromagnetism #Atom (system on chip) #Charge (physics) #Chemistry #Computer science #Condensed matter physics #Crystallography #GaN-based semiconductor devices and materials #Graphene research and applications #Materials science #Metal #Metal and Thin Film Mechanics #Metallurgy #Physics #Quantum mechanics #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.96.235416
published as Phys. Rev. B 96, 235416 (2017) · 7 pages, 6 figures
openalex created_date 2017/10/06 · arxiv created 2017/12/02 · openalex publication_date 2017/12/12 · arxiv updated 2017/12/20 · openalex updated_date 2026/08/05
Low-dimensional electron systems often show a delicate interplay between electron-phonon and electron-electron interactions, giving rise to interesting quantum phases such as the charge density wave (CDW) and magnetism. Using the density-functional theory (DFT) calculations with the semilocal and hybrid exchange-correlation functionals as well as the exact-exchange plus correlation in the random-phase approximation (EX + cRPA), we systematically investigate the ground state of the metallic atom wires containing dangling-bond (DB) electrons, fabricated by partially hydrogenating the GaN(1010) and ZnO(1010) surfaces. We find that the CDW or antiferromagnetic (AFM) order has an electronic energy gain due to a band-gap opening, thereby being more stabilized compared to the metallic state. Our semilocal DFT calculation predicts that both DB wires in GaN(1010) and ZnO(1010) have the same CDW ground state, whereas the hybrid DFT and EX + cRPA calculations predict the AFM ground state for the former DB wire and the CDW ground state for the latter one. It is revealed that more localized Ga DB electrons in GaN(1010) prefer the AFM order, while less localized Zn DB electrons in ZnO(1010) the CDW formation. Our findings demonstrate that the drastically different ground states are competing in the DB wires created on the two representative compound semiconductor surfaces.