Related papers: Phase Separation in Li$_x$FePO$_4$ Induced by Corr…
Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…
Density Matrix Renormalization Group (DMRG) calculations on 4-leg t-J and Hubbard ladders have found a phase exhibiting "stripes" at intermediate doping. Such behavior can be viewed as generalized Friedel oscillations, with wavelength equal…
Using a combination of first-principles total energies, a cluster expansion technique, and Monte Carlo simulations, we have studied the Li/Co ordering in LiCoO_2 and Li-vacancy/Co ordering in CoO_2. We find: (i) A ground state search of the…
In the spirit of recently developed LDA+U and LDA+DMFT methods we implement a combination of density functional theory in its local density approximation (LDA) with a $k$- and $\omega -$dependent self-energy found from diagrammatic…
Elucidating the polymorphism of transition metal dichalcogenide layers and the interplay between structure and properties is a key challenge for the application of these materials. We identify a novel low energy metastable phase of…
Topological Data Analysis (TDA) is a powerful mathematical theory, largely unexplored in theoretical chemistry. In this work we demonstrate how TDA provides new insights into topological features of electron densities and reduced density…
A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…
We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set…
Structural correlations between colloids in a binary mixture of charged and uncharged spheres are calculated using computer simulations of the primitive model with explicit microions. For aqueous suspensions in a solvent of large dielectric…
Results of a previous article with the same title are retrieved by a different method. A one-component plasma is bounded by a plane surface. The plasma is fully coupled to the electromagnetic field, therefore the charge correlations are…
Recent surprising discoveries of collective behaviour of low-$p_T$ particles in $pA$ collisions at LHC hint at the creation of a hot, fluid-like QGP medium. The seemingly conflicting measurements of non-zero particle correlations and…
We suggest a tetragonal $I4_1/amd$ phase ($\eta$-phase) as the ground state of $\mathrm{Ta_2O_5}$ at zero temperature, which is a high symmetry version of the triclinic $\gamma$-phase $\mathrm{Ta_2O_5}$ predicted by Yang and Kawazoe. Our…
Ingress of hydrogen is often linked to catastrophic failure of Ti-alloys. Here, we quantify the hydrogen distribution in fully \b{eta} and {\alpha}+\b{eta} Ti-Mo alloys by using atom probe tomography. Hydrogen does not segregate at grain…
Aspects of electron critical differentiation are clarified in the proximity of the Mott insulator. The flattening of the quasiparticle dispersion appears around momenta $(\pi,0)$ and $(0,\pi)$ on square lattices and determines the…
Lithium niobate-tantalate mixtures have garnered considerable interest for their ability to merge the desirable properties of both end members, enabling diverse high-value applications, such as high-performance faradaic capacitors,…
We construct a Laplacian-level meta-generalized gradient approximation (meta-GGA) for the non-interacting (Kohn-Sham orbital) positive kinetic energy density $\tau$ of an electronic ground state of density $n$. This meta-GGA is designed to…
The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…
The hypothesis of limiting fragmentation (LF) or it is called otherwise recently, as extended longitudinal scaling, is an interesting phenomena in high energy multiparticle production process. This paper discusses about different regions of…
A variational model for the interaction between homogenization and phase separation is considered in the regime where the former happens at a finer scale than the latter. The first order $\Gamma-$limit is proven to exhibit a separation of…
The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation…