Related papers: Phase Separation in Li$_x$FePO$_4$ Induced by Corr…
From thermodynamic analysis we demonstrate that during metal-insulator transitions in pure matters, a nonequilibrium homogeneous state may be unstable against charge density modulations with certain wavelengths, and thus evolves to the…
In a recent article [Phys. Rev. B 90, 125102 (2014)] we showed that the random phase approximation with exchange (RPAx) gives accurate total energies for a diverse set of systems including the high and low density regime of the homogeneous…
Landau theory and symmetry considerations lead us to propose an explanation for several seemingly paradoxical behaviors of charge ordering (CO) and spin ordering (SO) in the mixed valence compound LuFe2O4. Both SO and CO are highly…
In this study, we have employed a DFT+U calculation using quantum-espresso (QE) code to investigate the structural, electronic, optical, and magnetic properties of LiFePO$\rm_{4}$ cathode material for Li-ion batteries. Crystals of…
Phase diagrams of isoelectronic Eu$_{1-x}$Gd$_x$O and Eu$_{1-x}$Gd$_{x}$S quasi-binary alloy systems are constructed using first-principles calculations combined with the standard cluster expansion approach and Monte-Carlo simulations. The…
The LDA-1/2 method expands Slater's half occupation technique to infinite solid state materials by introducing a self-energy potential centered at the anions to cancel the energy associated with electron-hole self-interaction. To avoid an…
The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard LDA. Nevertheless, controversies remain regarding the…
We report on a systematic study of the structural, magnetic and transport properties of high-purity 1T-VS$_2$ powder samples prepared under high pressure. The results differ notably from those previously obtained by de-intercalating Li from…
Fluid phase behavior of charge-stabilized colloidal suspensions is explored by applying a new variant of the Gibbs ensemble Monte Carlo simulation method to a coarse-grained one-component model with implicit microions and solvent. The…
Charge partitions and distributions of fragments emitted in multifragmentation of fused systems produced in central collisions are studied over the incident energy range 32-50 MeV per nucleon. Most of the charged products are well…
Differences in activities in colloidal particles are sufficient to drive phase separation between active and passive (or less active) particles, even if they have only excluded volume interactions. In this paper, we study the phase…
Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the…
The equilibrium phase behaviour of hard spheres with size polydispersity is studied theoretically. We solve numerically the exact phase equilibrium equations that result from accurate free energy expressions for the fluid and solid phases,…
The electronic structure of lanthanide and actinide compounds is often characterized by orbital ordering of localized $f$-electrons. Density-functional theory (DFT) studies of such systems using the currently available LDA+$U$ method are…
Spatially uniform electric fields have been used to induce instabilities in liquids and polymers, and to orient and deform ordered phases of block-copolymers. Here we discuss the demixing phase transition occurring in liquid mixtures when…
Using an advanced version of the hadron resonance gas model we have found indications for irregularities in data for hadrons produced in relativistic heavy-ion collisions. These include an abrupt change of the effective number of degrees of…
Phases with distinct thermodynamic properties must differ in their underlying distributions of microscopic structures. While ordered phases are readily distinguished by unit cells and space groups, the local structural basis differentiating…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
The superconductivity and intercalation statein the lithium-and hexamethylenediamine (HMDA)-intercalated superconductor Li$_x$(C$_6$H$_{16}$N$_2$)$_y$Fe$_{2-z}$Se$_2$ have been investigated from powder x-ray diffraction, thermogravimetric…
Phase separation and a tendency to form inhomogeneous structures seems to be a generic property of systems with strongly correlated electrons. After shortly summarising the existing theoretical results in this direction, I concentrate on…