Related papers: Single-site DFT+DMFT for vanadium dioxide using bo…
We address the nature of the Mott transition in the Hubbard model at half-filling using cluster Dynamical Mean Field Theory (DMFT). We compare cluster DMFT results with those of single site DMFT. We show that inclusion of the short range…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We study energetics and the nature of both homogeneous and mixed spin (MS) states in LaCoO$_3$ incorporating structural changes of the crystal volume expansion and the Co-O bond disproportionation (BD) during the spin-state transition using…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
The electronic structure of the quasi-lowdimensional vanadium sulfide \bavs3 is investigated for the different phases above the magnetic ordering temperature. By means of density functional theory and its combination with dynamical-mean…
Dilute magnetic semiconductors, achieved through substitutional doping of spin-polarized transition metals into semiconducting systems, enable experimental modulation of spin dynamics in ways that hold great promise for novel…
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique. With respect…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
We introduce a valence-bond dynamical mean-field theory of doped Mott insulators. It is based on a minimal cluster of two orbitals, each associated with a different region of momentum space and hybridized to a self-consistent bath. The…
Combining density functional theory (DFT) and embedded dynamical mean-field theory (DMFT) methods, we study the metal-insulator transition in $R_2$Ir$_2$O$_7$ ($R$=Y, Eu, Sm, Nd, Pr, and Bi) and the topological nature of the insulating…
The combination of two-dimensional (2D) materials into vertical heterostructures has emerged as a promising path to designer quantum materials with exotic properties. Here, we extend this concept from inorganic 2D materials to 2D…
Electrons in correlated insulators are prevented from conducting by Coulomb repulsion between them. When an insulator-to-metal transition is induced in a correlated insulator by doping or heating, the resulting conducting state can be…
For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} and…
We studied several aspects of the Mott metal-insulator transition in the disordered case. The model on which we based our analysis is the disordered Hubbard model, which is the simplest model capable of capturing the Mott metal-insulator…
A generalized one-dimensional $SU(2)\times SU(2)$ spin-orbital model is studied by Schwinger boson mean-field theory (SBMFT). We explore mainly the dimer phases and clarify how to capture properly the low temperature properties of such a…
The physics of the metal-insulator transition (MIT) in vanadium dioxide remains a subject of intense interest. Because of the complicating effects of elastic strain on the phase transition, there is interest in comparatively strain-free…
Density of states, dynamic (optical) conductivity and phase diagram of strongly correlated and strongly disordered paramagnetic Anderson-Hubbard model are analyzed within the generalized dynamical mean field theory (DMFT+\Sigma…
Vanadium dioxide (VO2) has been widely studied for its rich physics and potential applications, undergoing a prominent insulator-metal transition (IMT) near room temperature. The transition mechanism remains highly debated, and little is…