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The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
We thoroughly analyze the divergences of the irreducible vertex functions occurring in the charge channel of the half-filled Hubbard model in close proximity to the Mott metal-insulator transition (MIT). In particular, by systematically…
Understanding how the vibrational and thermal properties of solids are influenced by atomistic structural disorder is of fundamental scientific interest, and paramount to designing materials for next-generation energy technologies. While…
We study by dynamical mean field theory the ground state of a quarter-filled Hubbard model of two bands with different bandwidths. At half-filling, this model is known to display an orbital selective Mott transition, with the narrower band…
The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…
I investigate band and Mott insulating states in a two-band Hubbard model, with the aim of understanding the differences between the idealised one-orbital model and the more realistic multi-band case. Using a projection ansatz I show that…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
The structure and static magnetic properties - saturation magnetization, perpendicular anisotropy, spectroscopic g-factor, and orbital magnetization - of thin-film 3d transition metal alloys are determined over the full range of alloy…
The segregation behavior of the bimetallic alloys PtPd and CoCr in the case of bare surfaces and in the presence of an oxygen ad-layer has been studied by means of first-principles modeling based on density-functional theory (DFT). For both…
We present the results on the anomalous 2D transport behavior by employing Drude-Boltzmann transport theory and taking into account the realistic charge impurity scattering effects. Our results show quantitative agreement with the existing…
Moir\'e superlattices in two-dimensional (2D) materials exhibit rich quantum phenomena, but ab initio modelling of these systems remains computationally prohibitive. Existing machine learning methods for accelerating density-functional…
We present comparative theoretical investigation of thermoelectric power and Hall effect in the Hubbard model for correlated metal and Mott insulator (considered as prototype cuprate superconductor) for different concentrations of current…
We map out the complete transport phase diagram of the ferromagnetic Heisenberg-Kondo lattice model in two dimensions. The model involves tight-binding electrons with hopping $t$, coupled to classical spins with coupling $J'$, while the…
The possibility of "orbitally selective Mott transitions" within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion $U_1$ is insulating and another orbital, to which it is hybridized, with small…
The temperature dependence and anisotropy of optical spectral weights associated with different multiplet transitions is determined by the spin and orbital correlations. To provide a systematic basis to exploit this close relationship…
The Mott scattering of high-energetic twisted electrons by atoms is investigated within the framework of the first Born approximation and Dirac's relativistic equation. Special emphasis is placed on the angular distribution and longitudinal…
Infrared reflection measurements of the half-filled two-dimensional organic conductors $\kappa$-(BEDT-TTF)$_2$Cu[N(CN)$_{2}$]Br$_{x}$Cl$_{1-x}$ were performed as a function of temperature ($5 {\rm K}<T<300$ K) and Br-substitution ($x=0%$,…
Many metals display resistivity saturation - a substantial decrease in the slope of the resistivity as a function of temperature, that occurs when the electron scattering rate $\tau^{-1}$ becomes comparable to the Fermi energy $E_F/\hbar$…
Determining the optical and electronic properties of strongly anisotropic materials with symmetries below orthorhombic remains challenging; generalized ellipsometry is a powerful technique in this regard. Here, we employ Mueller matrix…
We present here a simple qualitative model that interpolates between the high and low temperature properties of quasi-1D conductors. At high temperatures we argue that transport is governed by inelastic scattering whereas at low…