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Register a new userLarge two-dimensional electronic systems: Self-consistent energies and densities at low cost
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We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and energy in terms of the external potential, the number of electrons, and the chemical potential determined upon normalization. We test the method over a variety 2D nanostructures by comparing to the Kohn-Sham 2D-LDA calculations up to 600 electrons. Accurate results are obtained in view of the negligible computational cost. We also assess a local upper bound for the Hartree energy.
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We study low-dimensional quantum systems with analytical and computational methods. Firstly, the one-dimensional extended $t$-$V$ model of fermions with interactions of a finite range is investigated. The model exhibits a phase transition between liquid and insulating regimes. We use various analytical approaches to generalise previous theoretical studies. We devise a strong coupling expansion to go beyond first-order perturbation theory. The method is insensitive to the presence or the lack of integrability of the system. We extract the ground state energy and critical parameters of the model near the Mott insulating commensurate density. We also study the possible charge-density-wave phases that exist when the model is at the critical density. Secondly, we investigate Mott-Wannier complexes of two (excitons), three (trions) and four (biexcitons) charge carriers in two-dimensional semiconductors. Our study also includes impurity-bound complexes. We provide a classification of trions and biexcitons in transition-metal dichalcogenides, which incorporates the difference of spin polarisation between molybdenum- and tungsten-based materials. Using the diffusion Monte Carlo method, which is statistically exact for these systems, we extract binding energies of the complexes for a complete set of parameters of the model. Our results are compared with theoretical and experimental work on transition-metal dichalcogenides. An agreement is found for excitonic and trionic results, but we also observe a large discrepancy in the theoretical biexcitonic binding energies as compared to the experimental values. Possible reasons for this are outlined. We also calculate contact pair densities, which in the future can be used in the determination of the contact interaction.
Positive magnetoresistance (PMR) of a silicon MOSFET in parallel magnetic fields B has been measured at high electron densities n >> n_c where n_c is the critical density of the metal-insulator transition (MIT). It turns out that the normalized PMR curves, R(B)/R(0), merge together when the field is scaled according to B/B_c(n) where B_c is the field in which electrons become fully spin polarized. The values of B_c have been calculated from the simple equality between the Zeeman splitting energy and the Fermi energy taking into account the experimentally measured dependence of the spin susceptibility on the electron density. This extends the range of validity of the scaling all the way to a deeply metallic regime far away from MIT. The subsequent analysis of PMR for low n >~ n_c demonstrated that the merging of the initial parts of curves can bee achieved only with taking into account the temperature dependence of B_c. It is also shown that the shape of the PMR curves at strong magnetic fields is affected by a crossover from a purely two-dimensional (2D) electron transport to a regime where out-of-plane carrier motion becomes important (quasi-three-dimensional regime).
We performed in-plane magnetodrag measurements on dilute double layer two-dimensional hole systems, at in-plane magnetic fields that suppress the apparent metallic behavior, and to fields well above those required to fully spin polarize the system. When compared to the single layer magnetoresistance, the magnetodrag exhibits exactly the same qualitative behavior. In addition, we have found that the enhancement to the drag from the in-plane field exhibits a strong maximum when both layer densities are matched.
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.
Three-particle complexes consisting of two holes in the completely filled zero electron Landau level and an excited electron in the unoccupied first Landau level are investigated in a quantum Hall insulator. The distinctive features of these three-particle complexes are an electron-hole mass symmetry and the small energy gap of the quantum Hall insulator itself. Theoretical calculations of the trion energy spectrum in a quantizing magnetic field predict that, besides the ground state, trions feature a hierarchy of excited bound states. In agreement with the theoretical simulations, we observe new photoluminescence lines related to the excited trion states. A relatively small energy gap allows the binding of three-particle complexes with magnetoplasma oscillations and formation of plasmarons. The plasmaron properties are investigated experimentally.
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