Related papers: Compound-tunable embedding potential method and it…
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of new synthesis methods. However, a…
Crystal plasticity finite element model (CPFEM) is a powerful numerical simulation in the integrated computational materials engineering (ICME) toolboxes that relates microstructures to homogenized materials properties and establishes the…
We report a novel approach to the design and implementation of a tunable cavity on an optical nanofiber (ONF). The key point is to create a composite photonic crystal cavity (CPCC), by combining an ONF and a chirped period defect mode…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
Empirical potential structure refinement (EPSR) simulations are performed on total neutron scattering data from powder samples of polytetrafluoroethylene (PTFE) and polychlorotrifluoroethylene (PCTFE), both at 300K. For PTFE a number of…
We report measurement of inelastic loss in dense and cold metastable ytterbium (Yb[$^3P_2$]). Use of an optical far-off-resonance trap enables us to trap atoms in all magnetic sublevels, removing multichannel collisional trap loss from the…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
Density functional theory methods are applied to investigate the properties of the new superconductor $\beta$-YbAlB$_4$ and its polymorph $\alpha$-YbAlB$_4$. We utilize the generalized gradient approximation + Hubbard U (GGA+U) approach…
The electronic structure of the rare-earth mononitrides LnN (where Ln=rare-earth), which are promising materials for future spintronics applications, is difficult to resolve experimentally due to a strong influence of defects on their…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…
CsYbSe$_2$, a recently identified quantum spin liquid (QSL) candidate, exhibits strong crystal electric field (CEF) excitations. Here, we identify phonon and CEF modes with Raman spectroscopy and observe strong CEF-phonon mixing resulting…
In this paper, we propose a new approach -- the Tempered Finite Element Method (TFEM) -- that extends the Finite Element Method (FEM) to classes of meshes that include zero-measure or nearly degenerate elements for which standard FEM…
Controlled crystallization of amorphous alloys offers a powerful route to tailor magnetic and structural properties at the nanoscale. Thin films of CoFeB alloy are essential for the development of various spintronic devices. The…
The selective excitation of coherent phonons provides unique capabilities to control fundamental properties of quantum materials on ultrafast time scales. For instance, in the presence of strong electron-phonon coupling, the electronic band…
Irradiation with electrons is an efficient approach to inducing a large number of defects with a minimal impact on the material itself. Analysis of the energy transfer from an accelerated particle smashing into the crystal lattice shows…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
In spite of the high potential of endohedral metallofullerenes (EMFs) for application in biology, medicine and molecular electronics and recent efforts in EMF synthesis, the variety of EMFs accessible by conventional synthetic methods…