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A combination of the density functional theory and the single-site dynamical mean-field theory is employed to study the pressure dependence of electronic structure for cubic phase californium. We predict that its 5$f$ electrons could…
Holographic studies of the entanglement entropy of field theories dual to charged and neutral black holes in asymptotically global AdS4 spacetimes are presented. The goal is to elucidate various properties of the quantity that are peculiar…
Valence transition could induce structural, insulator-metal, nonmagnetic-magnetic and superconducting transitions in rare-earth metals and compounds, while the underlying physics remains unclear due to the complex interaction of localized…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
A theory of a thermally induced single-electron "shuttling" instability in a magnetic nanomechanical device subject to an external magnetic field is presented in the Coulomb blockade regime of electron transport. The model magnetic shuttle…
High entropy materials offer a promising avenue for thermoelectric materials discovery, design, and optimization. However, the large chemical spaces that need to be explored hamper their development. In this work, a large family of…
Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. Like in all first order first transitions there is an interplay between…
PNIPAm microgels synthesized via free radical polymerization (FRP) are often considered as neutral colloids in aqueous media, although it is well known, since the pioneering work of Pelton and coworkers [Langmuir 1989, 5, 816-818], that the…
Some of the most remarkable phenomena---and greatest theoretical challenges---in condensed matter physics arise when $d$ or $f$ electrons are neither fully localized around their host nuclei, nor fully itinerant. This localized/itinerant…
We report a comprehensive electronic structure investigation of the paramagnetic (PM), the large moment antiferromagnetic (LMAF), and the hidden order (HO) phases of URu$_2$Si$_2$. We have performed relativistic full-potential calculations…
The physical mechanism for metal ablation induced by femtosecond laser irradiation was investigated. Results of calculations based on finite-temperature density functional theory (FTDFT) indicate that condensed copper becomes unstable at…
Analytic treatment is presented of the electrostatic instability of an initially planar electron hole in a plasma of effectively infinite particle magnetization. It is shown that there is an unstable mode consisting of a rigid shift of the…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
We examine the behavior of entanglement entropy of a subsystem $A$ in a fully backreacted holographic model of a $1+1$ dimensional $p$ wave superconductor across the phase transition. For a given temperature, the system goes to a…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
Because of their spontaneous bulk polarization, ferroelectric nematic liquid crystals can be easily brought by surface coupling or confinement in a state in which the accumulation of bound charges becomes incompatible with polar order,…
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian…
In this article we address the problem of Euler's buckling instability in a charged semi-flexible polymer that is under the action of a compressive force. We consider this instability as a phase transition and investigate the role of…
The objective of this work is to define the parameters of the three-term equation of state for uranium and plutonium, appropriate for conditions in which these materials are subjected to strong shock compressions, as in cylindrical and…
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However,…