Related papers: Universal correlation between electronic factors a…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
The structure factor for electric field correlations in the two dimensional Coulomb fluid is simulated and compared to theories of the dielectric function. Singular changes in the structure factor occur at the BKT insulator to conductor…
The dc-conductivity of electrons on a square lattice interacting with a local repulsion in the presence of disorder is computed by means of quantum Monte Carlo simulations. We provide evidence for the existence of a transition from an…
Atomic properties such as field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Land\'e $g_J$ factors, and electric quadrupole moments that are described by electronic operators with different ranks…
Lattices with a basis can host crystallographic defects which share the same topological charge (e.g.~the Burgers vector $\vec b$ of a dislocation) but differ in their microscopic structure of the core. We demonstrate that in insulators…
This study deals with cubic crystals where the contents of the simple cubic unit cells are close to n$\times$n$\times$n-bcc sublattices ($n$ = 2: diamond- and zinc-blende type, $n$ = 3: $\gamma$-brasses). First-principle results on the…
In body-centered cubic (bcc) metals such as molybdenum, screw dislocations often exhibit non-Schmid behavior, moving in directions unpredicted by the Schmid law. The mobility of these dislocations is notably influenced by the presence of…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
Improving the high-temperature performance and low-temperature plasticity of tantalum (Ta) alloys is a significant scientific challenge. We employed first-principles calculations to study the interaction between screw dislocations and…
High-entropy alloys (HEAs) are exceptional candidates for radiation-resistant materials due to their complex local chemical environment and slow defect migration. Despite commonly overlooked, electronic effects on defects evolution in…
The validity of the structure-property relationships governing the deformation behavior of bcc metals was brought into question with recent {\it ab initio} density functional studies of isolated screw dislocations in Mo and Ta. These…
We theoretically investigate how the Berry curvature, which arises in multi-band structures when the electrons can be described by an effective single-band Hamiltonian, affects the superconducting properties of two-dimensional electronic…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
The critical temperature (${T}_\text{c}$) of superconductors varies a lot. The factors governing the ${T}_\text{c}$ may hold key clues to understand the nature of the superconductivity. Thereby, ${T}_\text{c}$-involved correlations, such as…
We present a systematic discussion of Lambda_b -> Lambda transition form factors in the framework of soft-collinear effective theory (SCET). The universal soft form factor, which enters the symmetry relations in the limit of large recoil…
Correlated electrons in a binary alloy $A_{x}B_{1-x}$ are investigated within the Hubbard model and dynamical mean--field theory (DMFT). The random energies $\epsilon_{i}$ have a bimodal probability distribution and an energy separation…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…