We present a numerical study of exciton-polariton (polariton) condensation in a staggered polariton graphene showing a gapped s band. The condensation occurs at the kinetically favorable negative mass extrema (K and K^{'} valleys) of the valence band. Considering attractive polariton-polariton interaction allows us to generate a spatially extended condensate. The symmetry breaking occurring during the condensate buildup leads to the formation of valley-polarized domains. This process can either be spontaneous, following the Kibble-Zurek scenario, or triggered, leading to a controlled spatial distribution of valley-polarized domains. The selection of a single valley breaks time-reversal symmetry, and the walls separating domains exhibit a reconfigurable topologically protected chiral current. This current emerges as a result of the interplay between the nontrivial valley topology and the condensation-induced symmetry breaking.
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http://dx.doi.org/10.1103/PhysRevLett.129.066802 | DOI Listing |
Phys Chem Chem Phys
January 2025
School of Physics and Electrical Engineering, Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei Longzhong Laboratory, Hubei University of Arts and Science, Xiangyang, Hubei, 441053, China.
Exploring valleytronics in two-dimensional materials is of great significance for the development of advanced information devices. In this study, we investigate the valley polarization and electronic properties of V-doped 2H-phase Janus MoSeTe by using first-principles calculations. Our results reveal a remarkable valley spin splitting up to 60 meV, driven by the breaking of time-reversal symmetry due to the magnetic effect of V 3d orbitals.
View Article and Find Full Text PDFNat Commun
January 2025
School of Artificial Intelligence and Data Science, University of Science and Technology of China, Hefei, China.
Two-dimensional (2D) van der Waals heterostructures consist of different 2D crystals with diverse properties, constituting the cornerstone of the new generation of 2D electronic devices. Yet interfaces in heterostructures inevitably break bulk symmetry and structural continuity, resulting in delicate atomic rearrangements and novel electronic structures. In this paper, we predict that 2D interfaces undergo "spontaneous curvature", which means when two flat 2D layers approach each other, they inevitably experience out-of-plane curvature.
View Article and Find Full Text PDFJ Phys Condens Matter
January 2025
AIMR, Tohoku University, 2-1-1, Katahira, Aoba-ku, Sendai, 980-8578, JAPAN.
Monolayer atomic thin films of group-V elements have a high potential for application in spintronics and valleytronics because of their unique crystal structure and strong spin-orbit coupling. We fabricated Sb and Bi monolayers on a SiC(0001) substrate by the molecular-beam-epitaxy method and studied the electronic structure by angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations. The fabricated Sb film shows the (√3×√3)R30º superstructure associated with the formation of ⍺-Sb, and exhibits a semiconducting nature with a band gap of more than 1.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstr. 3, D-91058 Erlangen, Germany.
Methods based on density-functional theory usually treat open-shell atoms and molecules within the spin-unrestricted Kohn-Sham (KS) formalism, which breaks symmetries in real and spin space. Symmetry breaking is possible because the KS Hamiltonian operator does not need to exhibit the full symmetry of the physical Hamiltonian operator, but only the symmetry of the spin density, which is generally lower. Symmetry breaking leads to spin contamination and prevents a proper classification of the KS wave function with respect to the symmetries of the physical electron system.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, Rice University, Houston, Texas 77005-1892, United States.
Generalized Hartree-Fock (GHF) is a long-established electronic structure method that can lower the energy (compared to spin-restricted variants) by breaking physical wave function symmetries, namely and . After an exposition of GHF theory, we assess the use of GHF trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC-G) calculations of strongly correlated molecular systems including symmetrically stretched hydrogen rings, carbon dioxide, and dioxygen. Imaginary time propagation is able to restore symmetry and yields energies of comparable or better accuracy than CCSD(T) with unrestricted HF and GHF references, and consistently smooth dissociation curves─a remarkable result given the relative scalability of ph-AFQMC-G to larger system sizes.
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