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Register a new userEffective tight-binding model for renormalized band structure of Sr2RuO4
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Added by
Volodymyr Zabolotnyy
Publication date
2012
fields
Physics
and research's language is
English
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We derive an effective quasiparticle tight-binding model which is able to describe with high accuracy the low-energy electronic structure of Sr2RuO4 obtained by means of low temperature angle resolved photoemission spectroscopy. Such approach is applied to determine the momentum and orbital dependent effective masses and velocities of the electron quasiparticles close to the Fermi level. We demonstrate that the model can provide, among the various computable physical quantities, a very good agreement with the specific heat coefficient and the plasma frequency. Its use is underlined as a realistic input in the analysis of the possible electronic mechanisms related to the superconducting state of Sr2RuO4.
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A novel hybrid scheme is proposed. The {it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within multiband Hubbard model is calculated by the Generalized Tight-Binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster (unit cell) with perturbation treatment of the intercluster hopping and interactions. For undoped La$_2$CuO$_4$ and Nd$_2$CuO$_4$ this scheme results in charge transfer insulators with correct values of gaps and dispersions of bands in agreement to the ARPES data.
At a temperature of roughly 1,K, ce{Sr2RuO4} undergoes a transition from a normal Fermi liquid to a superconducting phase. Even while the former is relatively simple and well understood, the superconducting state is not even after 25 years of study. More recently it has been found that critical temperatures can be enhanced by application of uniaxial strain, up to a critical strain, after which it falls off. In this work, we take an `instability approach and seek for divergences in susceptibilities. This provides an unbiased way to distinguish tendencies to competing ground states. We show that in the unstrained compound the singlet and triplet instabilities of the normal Fermi liquid phase are closely spaced. Under uniaxial strain electrons residing on all orbitals contributing to the Fermiology become more coherent while the electrons of Ru-$d_{xy}$ character become heavier and electrons of Ru-$d_{xz,yz}$ characters become lighter. In the process, Im,$chi(mathbf{q},omega)$ increases rapidly around the incommensurate vector $mathbf{q}{=}(0.3,0.3,0)2pi/a$ while it gets suppressed at all other commensurate vectors, in particular at $q{=}0$, which is essential for spin-triplet superconductivity. Thus the triplet superconducting instability remains the lagging instability of the system and the singlet instability enhances under strain, leading to a large energy-scale separation between these competing instabilities. At large strain an instability to a spin density wave overtakes the superconducting one. The analysis relies on a high-fidelity, emph{ab initio} description of the one-particle properties and two-particle susceptibilities, based on the Quasiparticle Self-Consistent emph{GW} approximation augmented by Dynamical Mean Field theory. This approach is described and its high fidelity confirmed by comparing to observed one- and two-particle properties.
Half-metallicity in materials has been a subject of extensive research due to its potential for applications in spintronics. Ferromagnetic manganites have been seen as a good candidate, and aside from a small minority-spin pocket observed in La$_{2-2x}$Sr$_{1+2x}$Mn$_{2}$O$_{7}$ $(x=0.38)$, transport measurements show that ferromagnetic manganites essentially behave like half metals. Here we develop robust tight-binding models to describe the electronic band structure of the majority as well as minority spin states of ferromagnetic, spin-canted antiferromagnetic, and fully antiferromagnetic bilayer manganites. Both the bilayer coupling between the MnO$_2$ planes and the mixing of the $|x^2 - y^2>$ and $|3z^2 - r^2>$ Mn 3d orbitals play an important role in the subtle behavior of the bilayer splitting. Effects of $k_z$ dispersion are included.
We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides $MX_2$ ($M$=Mo, W; $X$=S, Se, Te). As the conduction and valence band edges are predominantly contributed by the $d_{z^{2}}$, $d_{xy}$, and $d_{x^{2}-y^{2}}$ orbitals of $M$ atoms, the TB model is constructed using these three orbitals based on the symmetries of the monolayers. Parameters of the TB model are fitted from the first-principles energy bands for all $MX_2$ monolayers. The TB model involving only the nearest-neighbor $M$-$M$ hoppings is sufficient to capture the band-edge properties in the $pm K$ valleys, including the energy dispersions as well as the Berry curvatures. The TB model involving up to the third-nearest-neighbor $M$-$M$ hoppings can well reproduce the energy bands in the entire Brillouin zone. Spin-orbit coupling in valence bands is well accounted for by including the on-site spin-orbit interactions of $M$ atoms. The conduction band also exhibits a small valley-dependent spin splitting which has an overall sign difference between Mo$X_{2}$ and W$X_{2}$. We discuss the origins of these corrections to the three-band model. The three-band TB model developed here is efficient to account for low-energy physics in $MX_2$ monolayers, and its simplicity can be particularly useful in the study of many-body physics and physics of edge states.
Artificial graphene consisting of honeycomb lattices other than the atomic layer of carbon has been shown to exhibit electronic properties similar to real graphene. Here, we reverse the argument to show that transport properties of real graphene can be captured by simulations using theoretical artificial graphene. To prove this, we first derive a simple condition, along with its restrictions, to achieve band structure invariance for a scalable graphene lattice. We then present transport measurements for an ultraclean suspended single-layer graphene pn junction device, where ballistic transport features from complex Fabry-Perot interference (at zero magnetic field) to the quantum Hall effect (at unusually low field) are observed and are well reproduced by transport simulations based on properly scaled single-particle tight-binding models. Our findings indicate that transport simulations for graphene can be efficiently performed with a strongly reduced number of atomic sites, allowing for reliable predictions for electric properties of complex graphene devices. We demonstrate the capability of the model by applying it to predict so-far unexplored gate-defined conductance quantization in single-layer graphene.
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