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Register a new userCoulomb Engineering of two-dimensional Mott materials
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Two-dimensional materials can be strongly influenced by their surroundings. A dielectric environment screens and reduces the Coulomb interaction between electrons in the two-dimensional material. Since the Coulomb interaction is responsible for the insulating state of Mott materials, dielectric screening provides direct access to the Mottness. Our many-body calculations reveal the spectroscopic fingerprints of Coulomb engineering. We demonstrate eV-scale changes to the position of the Hubbard bands and show a Coulomb engineered insulator-to-metal transition. Based on this theoretical analysis, we discuss prerequisites for an effective experimental realization of Coulomb engineering.
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The interaction between a single hole and a two-dimensional, paramagnetic, homogeneous electron gas is studied using diffusion quantum Monte Carlo simulations. Calculations of the electron-hole correlation energy, pair-correlation function, and the electron-hole center-of-mass momentum density are reported for a range of electron--hole mass ratios and electron densities. We find numerical evidence of a crossover from a collective Mahan exciton to a trion-dominated state in a density range in agreement with that found in recent experiments on quantum well heterostructures.
Two-dimensional Dirac fermions are subjected to two types of interactions, namely the long-range Coulomb interaction and the short-range on-site interaction. The former induces excitonic pairing if its strength $alpha$ is larger than some critical value $alpha_c$, whereas the latter drives an antiferromagnetic Mott transition when its strength $U$ exceeds a threshold $U_c$. Here, we study the impacts of the interplay of these two interactions on excitonic pairing with the Dyson-Schwinger equation approach. We find that the critical value $alpha_c$ is increased by weak short-range interaction. As $U$ increases to approach $U_c$, the quantum fluctuation of antiferromagnetic order parameter becomes important and interacts with the Dirac fermions via the Yukawa coupling. After treating the Coulomb interaction and Yukawa coupling interaction on an equal footing, we show that $alpha_c$ is substantially increased as $U rightarrow U_c$. Thus, the excitonic pairing is strongly suppressed near the antiferromagnetic quantum critical point. We obtain a global phase diagram on the $U$-$alpha$ plane, and illustrate that the excitonic insulating and antiferromagnetic phases are separated by an intermediate semimetal phase. These results provide a possible explanation of the discrepancy between recent theoretical progress on excitonic gap generation and existing experiments in suspended graphene.
Two-dimensional electron gases (2DEGs) in SrTiO$_3$ have become model systems for engineering emergent behaviour in complex transition metal oxides. Understanding the collective interactions that enable this, however, has thus far proved elusive. Here we demonstrate that angle-resolved photoemission can directly image the quasiparticle dynamics of the $d$-electron subband ladder of this complex-oxide 2DEG. Combined with realistic tight-binding supercell calculations, we uncover how quantum confinement and inversion symmetry breaking collectively tune the delicate interplay of charge, spin, orbital, and lattice degrees of freedom in this system. We reveal how they lead to pronounced orbital ordering, mediate an orbitally-enhanced Rashba splitting with complex subband-dependent spin-orbital textures and markedly change the character of electron-phonon coupling, co-operatively shaping the low-energy electronic structure of the 2DEG. Our results allow for a unified understanding of spectroscopic and transport measurements across different classes of SrTiO$_3$-based 2DEGs, and yield new microscopic insights on their functional properties.
We show that oxygen vacancies at titanate interfaces induce a complex multiorbital reconstruction which involves a lowering of the local symmetry and an inversion of t2g and eg orbitals resulting in the occupation of the eg orbitals of Ti atoms neighboring the O vacancy. The orbital reconstruction depends strongly on the clustering of O vacancies and can be accompanied by a magnetic splitting between the local eg orbitals with lobes directed towards the vacancy and interface dxy orbitals. The reconstruction generates a two-dimensional interface magnetic state not observed in bulk SrTiO3. Using generalized gradient approximation (LSDA) with intra-atomic Coulomb repulsion (GGA+U), we find that this magnetic state is common for titanate surfaces and interfaces.
For broad nanoscale applications, it is crucial to implement more functional properties, especially those ferroic orders, into two-dimensional materials. Here GdI$_3$ is theoretically identified as a honeycomb antiferromagnet with large $4f$ magnetic moment. The intercalation of metal atoms can dope electrons into Gds $5d$-orbitals, which alters its magnetic state and lead to Peierls transition. Due to the strong electron-phonon coupling, the Peierls transition induces prominent ferroelasticity, making it a multiferroic system. The strain from undirectional stretching can be self-relaxed via resizing of triple ferroelastic domains, which can protect the magnet aganist mechnical breaking in flexible applications.
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