Charge self-consistent dynamical mean field theory calculations incombination with linear combination of numerical atomic orbitalsframework based density functional theory

We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.

Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

The density functional calculation is performed for centrosymmetric（La–Pm） GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA＋U exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U = 0.478 Ry on the magnetic phase stability and the densities of states. LSDA＋U calculation shows that the ferromagnetic（FM） state of RGaO3 is energetically more favorable than the anti-ferromagnetic（AFM） one, except for LaGaO3 where the NM state is the lowest in energy. The energy band gaps of RGaO3 are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap.

First-principles study on the electronic structure of Pb_(10−x)Cu_(x)(PO_(4))_(6)O(x=0,1)

Recently,Lee et al.claimed the experimental discovery of room-temperature ambient-pressure super-conductivity in a Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037).Remarkably,the claimed superconductivity can persist up to 400 K at ambient pressure.Despite the experimental im-plication,the electronic structure of LK-99 has not yet been studied.Here,we investigate the electronic structures of LK-99 and its parent compound using first-principles calculations,aiming to elucidate the doping effects of Cu.Our results reveal that the parent compound Pb_(10)(PO_(4))_(6)O is an insulator,while Cu doping induces an insulator-metal transition and thus volume contraction.The band structures of LK-99 around the Fermi level are featured by a half-filled flat band and a fully-occupied flat band.These two very flat bands arise from both the 2p orbitals of 1/4-occupied O atoms and the hybridization of the 3d orbitals of Cu with the 2p orbitals of its nearest-neighboring O atoms.Interestingly,we observe four van Hove singularities on these two flat bands.Furthermore,we show that the flat band structures can be tuned by including electronic correlation effects or by doping different elements.We find that among the considered doping elements(Ni,Cu,Zn,Ag,and Au),both Ni and Zn doping result in the gap opening,whereas Au exhibits doping effects more similar to Cu than Ag.Our work establishes a foundation for fu-ture studies to investigate the role of unique electronic structures of LK-99 in its claimed superconducting properties.

The abnormal lattice contraction of plutonium hydrides studied by first-principles calculations

Pu can be loaded with H forming complicated continuous solid solutions and compounds,and causing remarkable electronic and structural changes.Full potential linearized augmented plane wave methods combined with Hubbard parameter U and the spin-orbit effects are employed to investigate the electronic and structural properties of stoichiometric and non-stoichiometric face-centered cubic Pu hydrides（PuHx,x=2,2.25,2.5,2.75,3）.The decreasing trend with increasing x of the calculated lattice parameters is in reasonable agreement with the experimental findings.A comparative analysis of the electronic-structure results for a series of PuH x compositions reveals that the lattice contraction results from the associated effects of the enhanced chemical bonding and the size effects involving the interstitial atoms.We find that the size effects are the driving force for the abnormal lattice contraction.

Quantum heat engine cycle working with a strongly correlated electron system

A new model of a quantum heat engine （QHE） cycle is established, in which the working substance consists of an interacting electrons system. One of our purposes is to test the validity of the second law of thermodynamics by this model, which is more general than the spin-1/2 antiferromagnetic Heisenberg model since it would recover the spin model when the on-site Coulomb interaction U is strong enough. On the basis of quantum mechanics and the first law of thermodynamics, we show no violation of the second law of thermodynamics during the cycle. We further study the performance characteristics of the cycle by investigating in detail the optimal relations of efficiency and dimensionless power output. We find that the efficiency of our engine can be expressed as η = t22/t21 in the large-U limit, which is valid even for a four sites QHE.

Quantum Impurity Models with Coupled Cluster Method

We investigate the ground-state properties of the Anderson single impurity model （finite Coulomb impurity repulsion） with the Coupled Cluster Method. We consider different CCM reference states and approximation schemes and make comparison with exact Green＇s function results for the non-interacting model and with Brillouin-Wigner perturbation theory for the full interacting model. Our results show that coupled cluster techniques are well suited to quantum impurity problems.

Persistent Currents and Edge States in a Quasi－One－Dimensional Mesoscopic Ring with a Screened Interaction

The effect ofthe edge state on the persistent current in quasi-1D mesoscopic rings with a screened interactionwhich exists only between nearest-neighboring particles is studied with the Hartree-Fock approximation. The theoreticalvalue of the current magnitude is greatly enhanced by both the edge state and the Coulomb interaction, and pinningthe electrons into a lattice is good for the enhancement if screening happens. In high dimensional systems the screeningeffect can make the interacting range show anisotropy, and create a tendency of gathering for particles with a repulsivepotential.

Implementation of LDA+ Gutzwiller with Newton's method

In order to calculate the electronic structure of correlated materials, we propose implementation of the LDA＋Gutzwiller method with Newton＇s method. The self-consistence process, efficiency and convergence of calculation are improved dramatically by using Newton＇s method with golden section search and other improvement approaches.We compare the calculated results by applying the previous linear mix method and Newton＇s method. We have applied our code to study the electronic structure of several typical strong correlated materials, including SrVO3, LaCoO3, and La2O3Fe2Se2. Our results fit quite well with the previous studies.

Implementation of LDA+DMFT with the pseudo-potential-plane-wave method

We propose an efficient implementation of combining dynamical mean field theory（DMFT） with electronic structural calculation based on the local density approximation（LDA）.The pseudo-potential-plane-wave method is used in the LDA part,which enables it to be applied to large systems.The full loop self consistency of the charge density has been reached in our implementation,which allows us to compute the total energy related properties.The procedure of LDA＋DMFT is introduced in detail with a complete flow chart.We have also applied our code to study the electronic structure of several typical strong correlated materials,including cerium,americium and NiO.Our results fit quite well with both the experimental data and previous studies.

Novel Synthesis Method of Nonst0ichiometric Na2-xlrO3 Crystal Structure, Transport and Magnetic Properties

Transition metal oxides with 4d or 5d metals are of great interest due to the competing interactions, of the Coulomb repulsion and the itineracy of the d-electrons, opening a possibility of building new quantum ground states. Particularly the 5d metal oxides containing Iridium have received significant attention within the last years, due to their unexpected physical properties, caused by a strong spin orbit coupling observed in It（IV）. A prominent example is the Mott-insulator Sr2IrO4. Another member of this family, the honeycomb lattice compound Na2IrO3, also being a Mott-insulator having, most probably, a Kitaev spin liquid ground state. By deintercalating sodium from Na2IrO3, the authors were able to synthesize a new honeycomb lattice compound with more than 50% reduced sodium content. The reduction of the sodium content in this layered compound leads to a change of the oxidation state of iridium from ＋ IV to ＋ V/＋ VI and a symmetry change from C2/c to P-3. This goes along with significant changes of the physical properties. Besides the vanishing magnetic ordering at 15 K, also the transport properties changes and instead insulating semiconducting properties are observed.

Strongly correlated intermetallic rare-earth monoaurides(Ln-Au):Ab-initio study

In this paper, we explored the structural, elastic and mechanical properties of the strongly correlated electron systems, intermetallic Ln-Au（Ln = Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu） in cubic structure,using PF-LAPW method within the density functional theory. Structural properties of these intermetallics were investigated by treating the exchange-correlation potential with the GGA-PBE, GGA-PBEsol and GGA ＋ U. The effectiveness of the U for the structural properties as compared to other methods confirms the strong correlated nature of these compounds and the calculated lattice constants endorse the divalency of Yb. The results demonstrate the stable cubic CsCl structure of these compounds. Bulk modulus, Young＇s modulus, shear modulus, B/G ratio, Cauchy pressure, Poisson＇s ratio, anisotropic ratio,Kleinman parameters and Lame＇s coefficients were studied using the PBEsol to evaluate their importance in various types of engineering applications. The most prominent features of these compounds are their ductility, very high melting points, resistance to corrosion, and anisotropic nature.

Strongly correlated new state Fermi systems as a of matter

The aim of this review paper is to expose a new state of matter exhibited by strongly correlated Fermi systems represented by various heavy-fermion （HF） metals, two-dimensional liquids like 3He, compounds with quantum spin liquids, quasicrystals, and systems with one-dimensional quantum spin liquid. We name these various systems HF compounds, since they exhibit the behavior typical of HF metals. In HF compounds at zero temperature the unique phase transition, dubbed throughout as the fermion condensation quantum phase transition （FCQPT） can occur; this FCQPT creates flat bands which in turn lead to the specific state, known as the fermion condensate. Unlimited increase of the effective mass of quasiparticles signifies FCQPT; these quasiparticles determine the thermodynamic, transport and relaxation properties of HF compounds. Our discussion of numerous salient experimen- tal data within the framework of FCQPT resolves the mystery of the new state of matter. Thus, FCQPT and the fermion condensation can be considered as the universal reason for the non-Fermi liquid behavior observed in various HF compounds. We show analytically and using arguments based completely on the experimental grounds that these systems exhibit universal scaling behavior of their thermodynamic, transport and relaxation properties. Therefore, the quantum physics of different HF compounds is universal, and emerges regardless of the microscopic structure of the compounds. This uniform behavior allows us to view it as the main characteristic of a new state of matter exhibited by HF compounds.

A review of Mott insulator in memristors:The materials,characteristics,applications for future computing systems and neuromorphic computing

Mott insulator material,as a kind of strongly correlated electronic system with the characteristic of a drastic change in electrical conductivity,shows excellent application prospects in neuromorphological calculations and has attracted significant attention in the scientific community.Especially,computing systems based on Mott insulators can overcome the bottleneck of separated data storage and calculation in traditional artificial intelligence systems based on the von Neumann architecture,with the potential to save energy,increase operation speed,improve integration,scalability,and three-dimensionally stacked,and more suitable to neuromorphic computing than a complementary metal-oxide-semiconductor.In this review,we have reviewed Mott insulator materials,methods for driving Mott insulator transformation(pressure-,voltage-,and temperature-driven approaches),and recent relevant applications in neuromorphic calculations.The results in this review provide a path for further study of the applications in neuromorphic calculations based on Mott insulator materials and the related devices.

Scaling behavior of the thermopower of the archetypal heavy-fermion metal YbRh2Si2

We reveal and explain the scaling behavior of the thermopower S/T exhibited by the archetypal heavy-fermion （HF） metal YbRh2Si2 under the application of magnetic field B at temperature T. We show that the same scaling is demonstrated by different HF compounds such as/3-YbA1B4 and the strongly correlated layered cobalt oxide [BiBa0.66K0.3602]CoO2. Using YbRh2Si2 as an example, we demonstrate that the scaling behavior of SIT is violated at the antiferromagnetic phase transition, while both the residual resistivity Po and the density of states, N, experience jumps at the phase transition, causing the thermopower to make two jumps and change its sign. Our elucidation is based on flattening of the single-particle spectrum that profoundly affects Po and N. To depict the main features of the SIT behavior, we construct a T-B schematic phase diagram of YbRh2Si2. Our calculated SIT for the HF compounds are in good agreement with experimental facts and support our observations.

Reversible optical control of the metal-insulator transition across the epitaxial heterointerface of a VO_(2)/Nb:TiO_(2) junction

Optical control of exotic properties in strongly correlated electron materials is very attractive owing to their potential applications in optical and electronic devices.Herein,we demonstrate a vertical heterojunction made of a correlated electron oxide thin film VO_(2) and a conductive 0.05 wt% Nb-doped TiO_(2) single crystal,whose metal-insulator transition(MIT)across the nanoscale heterointerface can be efficiently modulated by visible light irradiation.The magnitude of the MIT decreases from ~350 in the dark state to ~7 in the illuminated state,obeying a power law with respect to the light power density.The junction resistance is switched in a reversible and synchronous manner by turning light on and off.The optical tunability of it is also exponentially proportional to the light power density,and a 320-fold on/off ratio is achieved with an irradiance of 65.6 mW cm^(-2) below the MIT temperature.While the VO_(2) thin film is metallic above the MIT temperature,the optical tunability is remarkably weakened,with a one-fold change remaining under light illumination.These results are co-attributed to a net reduction(~15 meV)in the apparent barrier height and the photocarrier-injection-induced metallization of the VO_(2) heterointerface through a photovoltaic effect,which is induced by deep defect level transition upon the visible light irradiance at low temperature.Additionally,the optical tunability is minimal,resulting from the quite weak modulation of the already metallic band structure in the Schottky-type junction above the MIT temperature.This work enables a remotely optical scheme to manipulate the MIT,implying potential uncooled photodetection and photoswitch applications.