相关论文: Compound-tunable embedding potential method and it…
Transition-metal compounds represent a fascinating playground for exploring the intricate relationship between structural distortions, electronic properties, and magnetic behaviour, holding significant promise for technological…
Convergent beam electron diffraction is routinely applied for studying deformation and local strain in thick crystals by matching the crystal structure to the observed intensity distributions. Recently, it has been demonstrated that CBED…
We report extensive measurements on a new compound (Yb0.24Sn0.76)Ru that crystallizes in the cubic CsCl structure. Valence band photoemission and L3 x-ray absorption show no divalent component in the 4f configuration of Yb. Inelastic…
Indium antimonide (InSb) nanowires are used as building blocks for quantum devices because of their unique properties, i.e., strong spin-orbit interaction and large Land\'e g-factor. Integrating InSb nanowires with other materials could…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by a two-way crossover search for the U parameters for DFT+U…
The temperature-dependent effective potential (TDEP) method for anharmonic phonon dispersion is generalized to the full potential case by combining with path integral formalism. This extension naturally resolves the intrinsic difficulty in…
Electronic structure of recently discovered isotypic ternary borides Li$_2$Pd$_3$B and Li$_2$Pt$_3$B, with noncentrosymmetric crystal structures, is studied with a view to understanding their superconducting properties. Estimates of the…
A pivotal challenge in quantum technologies lies in reconciling long coherence times with efficient manipulation of the quantum states of a system. Lanthanide atoms, with their well-localized 4f electrons, emerge as a promising solution to…
By combining exotic band dispersion with nontrivial band topology, an interesting type of band structure, namely the flat chern band (FCB), has recently been proposed to spawn high-temperature fractional quantum hall states. Despite the…
In this paper, we compute the band structure of one- and two-dimensional phononic composites using the extended finite element method (X-FEM) on structured higher-order (spectral) finite element meshes. On using partition-of-unity…
We present experimental demonstration of electronically tunable metamaterial perfect absorbers in the terahertz regime. By incorporation of active liquid crystal into strategic locations within the metamaterial unit cell we are able to…
We develop a fermi-bose bootstrap embedding (fb-BE) framework for the ground state of interacting elec- trons coupled to phonon mean field. The method combines bootstrap embedding for correlated electrons with a self-consistent…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
The studies of high-quality single-domain crystals of YbB12 were carried out by the precise x-ray diffraction technique in combination with the low temperature polarized THz - infrared spectroscopy and accurate magnetotransport…
We propose an effective model on the basis of a $j$-$j$ coupling scheme to describe local $f$-electron states for realistic values of Coulomb interaction $U$ and spin-orbit coupling $\lambda$, for future development of microscopic theory of…
If a finite element mesh contains concave elements, it is said to tangled. Tangled meshes can occur during mesh generation, mesh optimization, and large deformation simulations, and will lead to erroneous results during finite element…
We demonstrate that configurational electronic entropy, previously neglected, in {\it ab initio} thermodynamics of materials can qualitatively modify the finite-temperature phase stability of mixed-valence oxides. While transformations from…
Cold-atom experiments which measure Fermi-gas properties near unitarity confine fermionic atoms to a region of space using trapping potentials of various shapes. The presence of a trapping potential introduces a new characteristic physical…
We calculate an effective electric field on the unpaired electron in the YbF molecule. This field determines sensitivity of the molecular experiment to the electric dipole moment of the electron. We use experimental value of the…