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Register a new userElectronic correlation assisted ferroelectric metallic state in LiOsO$_3$
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LiOsO$_3$ has been recently identified as the first unambiguous ferroelectric metal, experimentally realizing a prediction from 1965 by Anderson and Blount. In this work, we investigate the metallic state in LiOsO$_3$ by means of infrared spectroscopy supplemented by Density Functional Theory and Dynamical Mean Field Theory calculations. Our measurements and theoretical calculations clearly show that LiOsO$_3$ is a very bad metal with a small quasiparticle weight, close to a Mott-Hubbard localization transition. The agreement between experiments and theory allows us to ascribe all the relevant features in the optical conductivity to strong electron-electron correlations within the $t_{2g}$ manifold of the osmium atoms.
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Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion modes while the Os-O displacements change the d-p hybridization as in common ferroelectric insulators. Within the manifold of the d-orbitals, a dual behavior emerges. The ferroelectric transition is indeed mainly associated to the nominally empty e$_g$ orbitals which are hybridized with the oxygen p orbitals, while the t$_{2g}$ orbitals are responsible of the metallic response. Interestingly, these orbitals are nominally half-filled by three electrons, a configuration which suffers from strong correlation effects even for moderate values of the screened Coulomb interaction.
The perovskite antiferromagnetic ($T_{rm N}$ $sim$ 220 K) insulator EuNiO$_3$ undergoes at ambient pressure a metal-to-insulator transition at $T_{rm MI}$ = 460 K which is associated with a simultaneous orthorhombic-to-monoclinic distortion, leading to charge disproportionation. We have investigated the change of the structural and magnetic properties of EuNiO$_3$ with pressure (up to $sim$ 20 GPa) across its quantum critical point (QCP) using low-temperature synchrotron angle-resolved x-ray diffraction and $^{151}$Eu nuclear forward scattering of synchrotron radiation, respectively. With increasing pressure we find that after a small increase of $T_{rm N}$ ($p$ $leq$ 2 GPa) and the induced magnetic hyperfine field $B_{rm hf}$ at the $^{151}$Eu nucleus ($p$ $leq$ 9.7 GPa), both $T_{rm N}$ and $B_{rm hf}$ are strongly reduced and finally disappear at $p_{rm c}$ $cong$ 10.5 GPa, indicating a magnetic QCP at $p_{rm c}$. The analysis of the structural parameters up to 10.5 GPa reveals no change of the lattice symmetry within the experimental resolution. Since the pressure-induced insulator-to-metal transition occurs at $p_{rm IM}$ $cong$ 6 GPa, this result implies the existence of an antiferromagnetic metallic state between 6 and 10.5 GPa. We further show from the analysis of the reported high pressure electrical resistance data on EuNiO$_3$ at low-temperatures that in the vicinity of the QCP the system behaves as non-Fermi-liquid, with the resistance changing as $T^{rm n}$, with n=1.6, whereas it becomes a normal Fermi-liquid, n = 2, for pressures above $sim$15 GPa. On the basis of the obtained data a magnetic phase diagram in the ($p$, $T$) space is suggested.
Strong electronic interactions can drive a system into a state with a symmetry breaking. Lattice frustration or competing interactions tend to prevent a symmetry breaking, leading to quantum disordered phases. In spin systems frustration can produce a spin liquid state. Frustration of a charge degree of freedom also can result in various exotic states, however, experimental data on these effects is scarce. In this work we demonstrate how a charge ordered ferroelectric looses the order on cooling to low temperatures using an example of a Mott insulator on a weakly anisotropic triangular lattice $kappa$-(BEDT-TTF)$_2$Hg(SCN)$_2$Cl. Typically, a low temperature ordered state is a ground state of a system, and the demonstrated re-entrant behavior is unique. Raman scattering spectroscopy finds that this material enters an insulating ferroelectric `dipole solid state at $T=30~K$, but below $T=15~K$ the order melts, while preserving the insulating energy gap. The resulting phase diagram is relevant to other quantum paraelectric materials.
LiOsO$_3$ undergoes a continuous transition from a centrosymmetric $Rbar{3}c$ structure to a polar $R3c$ structure at $T_s=140$~K. By combining transport measurements and first-principles calculations, we find that $T_s$ is enhanced by applied pressure, and it reaches a value of $sim$250~K at $sim$6.5~GPa. The enhancement is due to the fact that the polar $R3c$ structure of LiOsO$_3$ has a smaller volume than the centrosymmetric $Rbar{3}c$ structure. Pressure generically favors the structure with the smallest volume, and therefore further stabilizes the polar $R3c$ structure over the $Rbar{3}c$ structure, leading to the increase in $T_s$.
We demonstrate, using dynamical mean-field theory with the hybridization expansion continuous time quantum montecarlo impurity solver, a rich phase diagram with {em correlation driven metallic and half-metallic phases} in a simple model of a correlated band insulator, namely, the half-filled ionic Hubbard model (IHM) with first {em and} second neighbor hopping ($t$ and $t$), an on-site repulsion $U$, and a staggered potential $Delta$. Without $t$ the IHM has a direct transition from a paramagnetic band insulator (BI) to an antiferromagnetic Mott insulator (AFI) phase as $U$ increases. For weak to intermediate correlations, $t$ frustrates the AF order, leading to a paramagnetic metal (PM) phase, a ferrimagnetic metal (FM) phase and an anti-ferromagnetic half-metal (AFHM) phase in which electrons with one spin orientation, say up-spin, have gapless excitations while the down-spin electrons are gapped. For $t$ less than a threshold $ t_1$, there is a direct, first-order, BI to AFI transition as $U$ increases, as for $t=0$; for $t_4< t < Delta/2$, the BI to AFI transition occurs via an intervening PM phase. For $t > Delta/2$, there is no BI phase, and the system has a PM to AFI transition as $U$ increases. In an intermediate-range $t_2 < t < t_3$, as $U$ increases the system undergoes four transitions, in the sequence BI $rightarrow$ PM $rightarrow$ FM $rightarrow$ AFHM $rightarrow$ AFI; the FM phase is absent in the ranges of $t$ on either side, implying three transitions. The BI-PM, FM-AFHM and AFHM-AFI transitions, and a part of the PM-FM transition are continuous, while the rest of the transitions are first order in nature. The PM, FM and the AFHM phases have, respectively, spin symmetric, partially polarized and fully polarized electron [hole] pockets around the ($pmpi/2$, $pmpi/2$) [($pm pi, 0$), ($0. pm pi$)] points in the Brillouin zone.
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