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Register a new userNoncollinear magnetic sampling method for paramagnetic Mott insulator MnO
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We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the magnetic sampling method (MSM), which is one of the supercell approaches based on disordered local moment model. The combination of the noncollinear MSM (NCMSM) with DFT$+U$ represents a highly favorable computational method called NCMSM$+U$ to accurately determine the paramagnetic properties of MnO with moderate numerical cost. The effects of electron correlations and spin noncollinearity on the properties of MnO were also investigated. We revealed that the spin noncollinearity plays an important role in determining the detailed electronic profile and precise energetics of paramagnetic MnO. Our results illustrate that the NCMSM$+U$ approach may be used as an alternative to the $textit{ab initio}$ framework of dynamic mean field theory based on DFT in the simulation of the high-temperature properties of Mott insulators.
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The metal-insulator transition in correlated electron systems, where electron states transform from itinerant to localized, has been one of the central themes of condensed matter physics for more than half a century. The persistence of this question has been a consequence both of the intricacy of the fundamental issues and the growing recognition of the complexities that arise in real materials, even when strong repulsive interactions play the primary role. The initial concept of Mott was based on the relative importance of kinetic hopping (measured by the bandwidth) and on-site repulsion of electrons. Real materials, however, have many additional degrees of freedom that, as is recently attracting note, give rise to a rich variety of scenarios for a ``Mott transition. Here we report results for the classic correlated insulator MnO which reproduce a simultaneous moment collapse, volume collapse, and metallization transition near the observed pressure, and identify the mechanism as collapse of the magnetic moment due to increase of crystal field splitting, rather than to variation in the bandwidth.
In Mott insulators, the strong electron-electron Coulomb repulsion prevents metallicity and charge excitations are gapped. In dimensions greater than one, their spins are usually ordered antiferromagnetically at low temperatures. Geometrical frustrations can destroy this long-range order, leading to exotic quantum spin liquid (QSL) states. However, their magnetic ground states have been a long-standing mystery. Here we show that a QSL state in the organic Mott insulator EtMe$_3$Sb[Pd(dmit)$_2$]$_2$ with two-dimensional triangular lattice has Pauli-paramagnetic-like low-energy excitations, which are a hallmark of itinerant fermions. Our torque magnetometry down to low temperatures (30 mK) up to high fields (32 T) reveal distinct residual paramagnetic susceptibility comparable to that in a half-filled two-dimensional metal. This demonstrates that the system is in a magnetically gapless ground state, a critical state with infinite magnetic correlation length. Moreover, our results are robust against deuteration, pointing toward the emergence of an extended `quantum critical phase, in which low-energy spin excitations behave as in paramagnetic metals with Fermi surface, despite the frozen charge degree of freedom.
A method for analytic continuation of imaginary-time correlation functions (here obtained in quantum Monte Carlo simulations) to real-frequency spectral functions is proposed. Stochastically sampling a spectrum parametrized by a large number of delta-functions, treated as a statistical-mechanics problem, it avoids distortions caused by (as demonstrated here) configurational entropy in previous sampling methods. The key development is the suppression of entropy by constraining the spectral weight to within identifiable optimal bounds and imposing a set number of peaks. As a test case, the dynamic structure factor of the S=1/2 Heisenberg chain is computed. Very good agreement is found with Bethe Ansatz results in the ground state (including a sharp edge) and with exact diagonalization of small systems at elevated temperatures.
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction correction (pseudo-SIC), the hybrid functional (combined local exchange plus Hartree-Fock exchange), and the local spin density SIC (SIC-LSD) method. Each method treats correlation among the five Mn 3d orbitals (per spin), including their hybridization with three O $2p$ orbitals in the valence bands and their changes with pressure. The focus is on comparison of the methods for rocksalt MnO (neglecting the observed transition to the NiAs structure in the 90-100 GPa range). Each method predicts a first-order volume collapse, but with variation in the predicted volume and critical pressure. Accompanying the volume collapse is a moment collapse, which for all methods is from high-spin to low-spin (5/2 to 1/2), not to nonmagnetic as the simplest scenario would have. The specific manner in which the transition occurs varies considerably among the methods: pseudo-SIC and SIC-LSD give insulator-to-metal, while LDA+U gives insulator-to-insulator and the hybrid method gives an insulator-to-semimetal transition. Projected densities of states above and below the transition are presented for each of the methods and used to analyze the character of each transition. In some cases the rhombohedral symmetry of the antiferromagnetically ordered phase clearly influences the character of the transition.
Results are presented of single crystal structural, thermodynamic, and reflectivity measurements of the double-perovskite Ba2NaOsO6. These characterize the material as a 5d^1 ferromagnetic Mott insulator with an ordered moment of ~0.2 Bohr magnetons per formula unit and TC = 6.8(3) K. The magnetic entropy associated with this phase transition is close to Rln2, indicating that the quartet groundstate anticipated from consideration of the crystal structure is split, consistent with a scenario in which the ferromagnetism is associated with orbital ordering.
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