We study with first-principles methods the interplay between bulk and surface Dirac fermions in three dimensional Dirac semimetals. By combining density functional theory with the coherent potential approximation, we reveal a topological phase transition in Na_{3}Bi_{1-x}Sb_{x} and Cd_{3}[As_{1-x}P_{x}]_{2} alloys, where the material goes from a Dirac semimetal to a trivial insulator upon changing Sb or P concentrations. Tuning the composition allows us to engineer the position of the bulk Dirac points in reciprocal space. Interestingly, the phase transition coincides with the reversal of the band ordering between the conduction and valence bands.
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http://dx.doi.org/10.1103/PhysRevLett.113.256403 | DOI Listing |
Sci Rep
January 2025
Saint Petersburg State University, St. Petersburg, 198504, Russia.
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy band gap at the Dirac point (DP) for topological insulator (TI) [Formula: see text] have been carried out with gradual replacement of magnetic Mn atoms by non-magnetic Ge atoms when concentration of the latter was varied from 10% to 75%. It was shown that when Ge concentration increases, the bulk band gap decreases and reaches zero plateau in the concentration range of 45-60% while trivial surface states (TrSS) are present and exhibit an energy splitting of 100 and 70 meV in different types of measurements. It was also shown that TSS disappear from the measured band dispersions at a Ge concentration of about 40%.
View Article and Find Full Text PDFAdv Sci (Weinh)
January 2025
Department of Physics, Chung-Ang University, Seoul, 06974, Republic of Korea.
The fundamental characteristics of collective interactions in topological band structures can be revealed by the exploration of charge screening in topological materials. In particular, distinct anisotropic screening behaviors are predicted to occur in Dirac nodal line semimetals (DNLSMs) due to their peculiar anisotropic low-energy dispersion. Despite the recent extensive theoretical research, experimental observations of exotic charge screening in DNLSMs remain elusive, which is partly attributed to the coexisting trivial bands near the Fermi energy.
View Article and Find Full Text PDFNano Lett
January 2025
Beijing Computational Science Research Center, Beijing 100193, China.
Artificial honeycomb lattices are essential for understanding exotic quantum phenomena arising from the interplay between Dirac physics and electron correlation. This work shows that the top two moiré valence bands in rhombohedral-stacked twisted MoS bilayers (tb-MoS) form a honeycomb lattice with massless Dirac fermions. The hopping and Coulomb interaction parameters are explicitly determined based on large-scale ab initio calculations.
View Article and Find Full Text PDFNano Lett
January 2025
State Key Laboratory of Structural Analysis for Industrial Equipment & School of Physics, Dalian University of Technology, Dalian 116024 People's Republic of China.
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