相关论文: Strong Electron Correlation in Nitrogenase Cofacto…
Strongly correlated physics arises from electron-electron scattering within partially filled orbitals. Organic molecules in open-shell configurations are therefore good candidates to exhibit many-body effects. We focus on electron transport…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…
The electronic structure and magnetic properties of LiFeAs and FeSe have been studied using hybrid exchange density functional theory. The total energies for a unit cell in LiFeAs and FeSe with different spin states including non-magnetic…
Novel physical phenomena emerge in ultra-small sized nanomaterials. We study the limiting small-size-dependent properties of MoS$_{2}$ monolayer rhombic nanoflakes using density-functional theory on structures of size up to…
Breakthroughs in nanotechnology have enabled the large-scale fabrication of nanoparticles with varied compositions and structures. Yet, evaluating their electrical conductivities remains challenging due to high volume and individual…
Strain-mediated magnetoelectric (ME) coupling in ferroelectric (FE) / ferromagnetic (FM) heterostructures offers a unique opportunity for both fundamental scientific research and low power multifunctional devices. Relaxor-ferroelectrics,…
By means of one-step model calculations the strong in-plane anisotropy seen in angle-resolved photoemission of the well-known iron pnictide prototype compounds BaFe$_2$As$_2$ and Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ in their low-temperature…
Electrochemical CO2 reduction (CO2R) offers a promising approach to decarbonize chemical manufacturing through production of carbon-neutral fuels. However, insufficient performance and instability of membrane electrode assembly (MEA)…
The dense Kondo lattice Ce$_5$CoGe$_2$ exhibits superconductivity once the magnetic ordering is suppressed by pressure. Here the ambient pressure magnetic state is investigated via magnetization, heat capacity, powder neutron diffraction,…
In the first part of this work we calculate the high frequency magnetoelectric susceptibility of a simultaneously ferroelectric and canted antiferromagnetic (also know as weak ferromagnetic) thin film with magnetostrictive magnetoelectric…
Due to the infinite summation of bubble diagrams, the $GW$ approximation of Green's function perturbation theory has proven particularly effective in the weak correlation regime, where this family of Feynman diagrams is important. However,…
We investigate the ground-state properties of monolayer MoS$_2$ incorporating the Coulomb interaction together with a short-range intervalley interaction between charged particles between two valleys within the Hartree-Fock approximation.…
The magnetic properties of the spin-5/2 double molybdate LiFe(MoO$_4$)$_2$ have been characterized by heat capacity, magnetic susceptibility, and neutron powder diffraction techniques. Unlike the multiferroic system LiFe(MoO$_4$)$_2$ which…
Magnetic adatoms on surfaces are exchange coupled to their environment, inducing fast relaxation of excited spin states and decoherence. These interactions can be suppressed by inserting decoupling layers between the magnetic adsorbate and…
The ground state properties of CeFePO, a homologue of the new high temperature superconductors RFePnO(1-x)Fx, were studied by means of susceptibility, specific heat, resistivity, and NMR measurements on polycrystals. All the results…
Spin-$1/2$ chains with alternating antiferromagnetic and ferromagnetic couplings have attracted considerable interest due to the topological character of their spin excitations. Here, using density functional theory and density matrix…
According to the structures traced by $^{13}$CO spectral lines within the $^{12}$CO molecular clouds (MCs), we investigate the contributions of their internal gas motions and relative motions to the total velocity dispersions of $^{12}$CO…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
We study the ground-state properties of ferromagnetic quasi-one-dimensional quantum wires using the quantum Monte Carlo (QMC) method for various wire widths $b$ and density parameters $r_\text{s}$. The correlation energy, pair-correlation…
We combine $^{57}$Fe M\"ossbauer spectroscopy and $^{57}$Fe nuclear resonant inelastic x-ray scattering (NRIXS) in nanoscale polycrystalline [bcc-$^{57}$Fe/MgO] multilayers with various Fe layer thicknesses and layer-resolved…