相关论文: Strong Electron Correlation in Nitrogenase Cofacto…
The switching dynamics of a single-domain BiFeO3/CoFe heterojunction is modeled and key parameters such as interface exchange coupling coefficient are extracted from experimental results. The lower limit of the magnetic order response time…
Multiconfiguration Hartree-Fock (MCHF) and multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations are performed for the $2p^{5}~^{2}P^{o}$, $2p^4(^{3}P)3s~^{4}P$, $2p^4(^{3}P)3s~^{2}P$ and $2p^4(^{3}P)3p~^{4}S^o$ states of $^{19}$F~I to…
In this work we report a study of the magnetic behavior of ferrimagnetic oxide CoFe2O4 and ferrimagnetic oxide/ferromagnetic metal CoFe2O4/CoFe2 nanocomposites. The latter compound is a good system to study hard ferrimagnet/soft ferromagnet…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
We present results of a detailed theoretical study of the electronic, magnetic, and structural properties of the chalcogenide parent system FeSe using a fully charge self-consistent implementation of the density functional theory plus…
The kagome lattice, whose electronic valence band (VB) structure includes two Dirac bands and one flat band, offers a rich space to realise tuneable topological and strongly correlated electronic phases in two-dimensional (2D) and layered…
The realization of novel heterostructures arising from the combination of nanomaterials is an effective way to modify their physicochemical and electrocatalytic properties, giving them enhanced characteristics stemming from their individual…
Iron-based chalcogenides are complex superconducting systems in which orbitally-dependent electronic correlations play an important role. Here, using high-resolution angle-resolved photoemission spectroscopy, we investigate the effect of…
We present a first-principles scheme for computing the magnetoelectric response of multiferroics. We apply our method to BiFeO3 (BFO) and related compounds in which Fe is substituted by other magnetic species. We show that under certain…
Accurate ab initio calculations of 3d transition metal monoxide molecules have attracted extensive attention because of its relevance in physical and chemical science, as well as theoretical challenges in treating strong electron…
In contrast to bulk FeSe, which exhibits nematic order and low temperature superconductivity, atomic layers of FeSe reverse the situation, having high temperature superconductivity appearing alongside a suppression of nematic order. To…
In heavy-fermion compounds, the dual character of $f$ electrons underlies their rich and often exotic properties like fragile heavy quasipartilces, variety of magnetic orders and unconventional superconductivity. 5$f$-electron actinide…
We determine dynamical response functions of the S=1/2 Heisenberg quantum antiferromagnet on the kagome lattice based on large-scale exact diagonalizations combined with a continued fraction technique. The dynamical spin structure factor…
Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…
A very strong magnetoelastic effect in the CeCo$_{1-x}$Fe$_{x}$Si alloys is reported. The strength of the magnetostrictive effect can be tuned upon changing $x$. The moderate low-temperature linear magnetostriction observed at low Fe…
It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results…
Context: Studying the problem of active region heating requires precise measurements of physical plasma parameters such as electron density, temperature etc. It is also important to understand the relationship of coronal structures with the…
We demonstrate numerically that for the strongly anisotropic homometallic S=2 canted single-chain magnet described by the quantum antiferromagnetic Heisenberg model the correlation energy and exchange coupling constant can be directly…
Neuromorphic computing architectures enable the dense co-location of memory and processing elements within a single circuit. This co-location removes the communication bottleneck of transferring data between separate memory and computing…
Alloy nanocatalysts have found broad applications ranging from fuel cells to catalytic converters and hydrogenation reactions. Despite extensive studies, identifying the active sites of nanocatalysts remains a major challenge due to the…