Related papers: Spectrum for non-magnetic Mott insulators from pow…
Spin correlations in metallic and insulating phases of $V_2O_3$ and its derivatives are investigated using magnetic neutron scattering. Metallic samples have incommensurate spin correlations varying little with hole doping. Paramagnetic…
Sustaining exotic quantum mechanical phases at high temperatures is a long-standing goal of condensed matter physics. Among them, half-metals are spin-polarized conductors that are essential for realizing room-temperature spin current…
We consider a heterostructure of a metal and a barrier with onsite correlation at half filling using unrestricted Hartree Fock. We find that above a certain value of correlation strength in the barrier planes, the system is a Mott…
Employing extensive cellular dynamical mean-field theory (CDMFT) calculations with exact diagonalization impurity solver, we investigate the ground state phase diagrams and non-magnetic metal-insulator transitions of the half-filled Hubbard…
Since the beginnings of the electronic age, a quest for ever faster and smaller switches has been initiated, since this element is ubiquitous and foundational in any electronic circuit to regulate the flow of current. Mott insulators are…
Recently, application of electric field (E-field) has received considerable attention as a new method to induce novel quantum phenomena since application of E-field can tune the electronic states directly with obvious scientific and…
The non-thermal breakdown of a Mott insulator has been a topic of great theoretical and experimental interest with technological relevance. Recent experiments have found a sharp non-equilibrium insulator-to-metal transition that is…
We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated, defect states. We consider iron in aluminum nitride, a material of interest for…
Ab initio calculations of the electric polarization of correlation-driven insulating materials, namely Mott insulators, have not been possible so far. Using a combination of density functional theory and dynamical-mean-field theory we study…
In [Phys. Rev. Lett. 127, 023001 (2021)] a reduced density matrix functional theory (RDMFT) has been proposed for calculating energies of selected eigenstates of interacting many-fermion systems. Here, we develop a solid foundation for this…
$VO_2$ undergoes the insulator-metal transition (IMT) and monoclinic-rutile structural phase transition (SPT) near $67^oC$. The IMT switching has many applications. However, there is an unresolved issue whether the IMT is a Mott transition…
It is shown that a momentum-boost technique applied to the extended Kohn-Sham scheme enables the computational determination of the Mott insulating transition. Self-consistent solutions are given for correlated electron systems by the…
Recently, thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] has been demonstrated to be an efficient and accurate electronic structure method for studying the ground-state…
We present a coordinated study of the paramagnetic-to-antiferromagnetic, rhombohedral-to-monoclinic, and metal-to-insulator transitions in thin-film specimens of the classic Mott insulator V$_2$O$_3$ using low-energy muon spin relaxation,…
We present a first-principles study based on density functional theory (DFT) on the electronic and structural properties of Ta2NiSe5, a layered transition metal chalcogenide that has been considered as a possible candidate for an excitonic…
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…
We present a detailed NMR study of the insulator to metal transition induced by an applied pressure $p$ in the A15 phase of Cs$_{3}$C$_{60}$. We evidence that the insulating antiferromagnetic (AF) and superconducting (SC) phases only…
We investigate properties of a topological Mott insulator in one dimension by examining the bulk topological invariant and the entanglement spectrum of a correlated electron model. We clarify how gapless edge states in a non-interacting…
$^{13}$C nuclear magnetic resonance measurements were performed for a single-component molecular material Zn(tmdt)$_{2}$, in which tmdt's form an arrangement similar to the so-called ${\kappa}$-type molecular packing in…
Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…