相关论文: Strong Electron Correlation in Nitrogenase Cofacto…

We present an interacting model for the electronic and magnetic behavior of a strained $(001)$ atomic layer of Sr$_2$FeMoO$_6,$ which shows room-temperature ferrimagnetism and magnetoresistance with potential spintronics application in the…

Estrogen receptors (ERs) are a group of proteins activated by 17$\beta$-estradiol. The endocrine-disrupting chemicals (EDCs) mimic estrogen action by bind directly to the ligand binding domain of ER. From this perspective, ER represent a…

Exploring and developing low-cost, high-performance, and stable catalysts for the oxygen reduction reaction (ORR) is of great importance, though progress is ongoing. In this work, a simple evaporation-pyrolysis method is employed to…

We report local probe investigations of the magnetic interaction between BiFeO3 films and a ferromagnetic Co0.9Fe0.1 layer. Within the constraints of intralayer exchange coupling in the Co0.9Fe0.1, the multiferroic imprint in the…

Ferromagnetic electrodes chemically bonded with thiol functionalized molecules can produce novel molecular spintronics devices. However, major challenges lie in developing Ferromagnetic electrodes based commercially viable device…

We report on the strong coupling between a metallic ferromagnetic Fe75Co25 thin film patterned element and a range of superconducting Nb half-wavelength co-planar waveguide (CPW) resonators. By varying the volume of the ferromagnet we…

We report on transport properties of the controllable large area MoSO/Reduced graphene oxide(RGO) heterostructures electrodeposited on FTO substrates and its comparision with theoretical calculations on MoSo/Gr. I-V characteristics of the…

Here we present the first large scale investigation of electronic properties and correlated magnetism in Ce-based compounds accompanied by a systematic study of the electronic structure and 4f-hybridization function of a large body of Ce…

Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate…

Electronic nematicity, a correlated state characterized by broken rotational symmetry, has been recognized as a ubiquitous feature intertwined with unconventional electron pairing in various iron-based superconductors. Here we employ…

We show that electron-phonon coupling can induce strong electron pairing in an FeSe monolayer on a SrTiO3 substrate (experimental indications for superconducting Tc are between 65 and 109K). The role of the SrTiO3 substrate in increasing…

The correlation between static magnetoelectric coupling and magnetic structure was investigated in $TbMn_{0.98}Fe_{0.02}O_{3}$ with magnetic field up to 8 T and down to 2 K. Single-crystal neutron diffraction experiments reveal a…

We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…

We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…

Mg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacity for CO$_2$ adsorption. Given the importance of CO$_2$ confinement in Mg-MOF-74 for capture and storage applications, it is important to understand the structural and…

The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…

The effective electron-electron interaction in the electron gas depends on both the density and spin local field factors. Variational Diagrammatic Quantum Monte Carlo calculations of the spin local field factor are reported and used to…

Electronic structure and magnetic properties for iron deficient TlFe$_{2-x}$Se$_2$ compounds are studied by first-principles calculations. We find that for the case of $x=0.5$ with a Fe-vacancy ordered orthorhombic superstructure, the…

Improvement in magnetic and electrical properties of multiferroic BiFeO$_3$ in conjunction with their dependence on particle size is crucial due to its potential applications in multifunctional miniaturized devices. In this investigation,…

Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…