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Surface-adsorbed rare-earth nanostructures are ideal platforms to investigate the interplay between intra-atomic interactions and multi-orbital spin configurations. However, addressing these properties has posed severe experimental and…
We study the role of electron correlations in the presumed type II Weyl semimetallic candidate $\gamma$-MoTe$_2$ by employing density functional theory (DFT) where the on-site Coulomb repulsion (Hubbard U) for the Mo 4$d$ states is included…
Metal-organic frameworks (MOFs) with ultra-small pores offer an optimal environment to effectively capture guest molecules such as CO2. Subtle local dynamics of their frameworks, either throughout reorientation of functional groups grafted…
First principles density functional theory (DFT) is used to investigate the electronic structure of \beta-MnO2. From collinear spin polarized calculations we find that DFT+U_Eff predicts a gapless ferromagnet in contrast with experiment…
Planets undergoing convergent migration can be captured into mean-motion resonance (MMR), in which the planets' periods are related by integer ratios. The dynamics of MMR are typically considered in isolation, including only the forces…
We show that bosonic atoms loaded into orbital angular momentum $l=1$ states of a lattice in a diamond-chain geometry provides a flexible and simple platform for exploring a range of topological effects. This system exhibits robust edge…
Although mass transfer (MT) has been studied primarily in circular binaries, observations show that it also occurs in eccentric systems. We investigate orbital evolution during nonconservative MT in eccentric orbits, a process especially…
We combine density functional theory, x-ray magnetic circular dichroism, multiplet calculations, and scanning tunneling spectroscopy to assess the magnetic properties of Fe atoms adsorbed on a thin layer of MgO(100) on Ag(100). Despite the…
We revisit the derivation of the orbital magnetization formula for periodic crystals in current density functional theory (CDFT)[1]. Our new derivation computes the linear response of the energy density to a periodic magnetic field in the…
Using the method of superbosonization we consider a model of a random magnetic field (RMF) acting on both orbital motion and spin of electrons in two dimensions. The method is based on exact integration over one particle degrees of freedom…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
Machine-learned interatomic potentials (MLIPs) have become the gold standard for atomistic simulations, yet their extension to magnetic materials remains challenging because spin fluctuations must be captured either explicitly or…
We revisit a problem of theoretical description of alpha-iron. By performing LDA+DMFT calculations in the paramagnetic phase we find that Coulomb interaction and, in particular Hund exchange, yields the formation of local moments in e_g…
Direct air capture (DAC) with solid sorbents such as metal-organic frameworks (MOFs) is a promising approach for negative carbon emissions. Computational materials screening can help identify promising materials from the vast chemical space…
Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…
We propose to study novel quantum phases and excitations for a 2D spin-orbit (SO) coupled bosonic $p$-orbital optical lattice based on the recent experiments. The orbital and spin degrees of freedom with SO coupling compete and bring about…
Bound muons (also pions, kaons, etc) increase the fission barrier and produce some stabilizing effects for highly charged nuclei. If the binding energy of the muon exceeds $mc^2$, it becomes stable. The $1s$ state of a muon inside an exotic…
We analyze the momentum- and temperature dependences of the magnetic susceptibilities and magnetic exchange interaction in paramagnetic bcc iron by a combination of density functional theory and dynamical mean-field theory (DFT+DMFT). By…
Recent experiments on isolated Co clusters have shown huge orbital magnetic moments in comparison with their bulk and surface counterparts. These clusters hence provide the unique possibility to study the evolution of the orbital magnetic…
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…