Related papers: Energetics and Electronic Structure of Plutonium
The deceptively simple inorganic salt ammonium sulfate undergoes a ferroelectric phase transition associated with a very large entropy change and both electrocaloric and barocaloric functionality. While the structural origins of the…
The work examines a special behavior of the magnetic conductivity of metals that arises when chaotic electron trajectories appear on the Fermi surface. This behavior is due to the scattering of electrons at singular points of the dynamic…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Correlated oxides, such as BiMnO$_3$ and LaMnO$_3$, show complex interplay of electronic correlations and crystal structure exhibiting multiple first order phase transitions, some without a clear order parameter. The quantitative…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
Alkali doped aromatic compounds have shown evidence of metallic and superconducting phases whose precise nature is still mysterious. In potassium and rubidium doped phenanthrene, superconducting temperatures around 5 K have been detected,…
1T'-TaTe2 exhibits an intriguing first-order structural phase transition at around 170 K. Understanding the electronic structural properties is a crucial way to comprehend the origin of the structural phase transition. We performed a…
Earth's interior consists primarily of an insulating rocky mantle and a metallic iron-dominant core. Recent work has shown that mountain-scale structures at the core-mantle boundary may be highly enriched in FeO reported to exhibit high…
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…
We investigate the changes in the electronic structure of copper phthalocyanine (CuPc) crystals that is caused by intercalation with potassium. This is done by means of {\it ab initio} LSDA and LSDA+U calculations of the electronic…
We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…
A recent paper [Lee {\em et al.}, J. Korean Cryt. Growth Cryst. Techn. {\bf 33}, 61 (2023)] provides some experimental indications that Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O with $x\approx 1$, coined LK-99, might be a room-temperature…
The Raman spectrum of plutonium dioxide is studied both experimentally and theoretically. Particular attention has been devoted to the identification of high-energy modes at $2120$ cm$^{-1}$ and $2625$ cm$^{-1}$, the attribution of which…
The 18.5 K superconductor PuCoGa5 has many unusual properties, including those due to damage induced by self-irradiation. The superconducting transition temperature decreases sharply with time, suggesting a radiation-induced Frenkel defect…
The basic observed cohesive properties of alpha-Pu like temperature variation of elastic moduli, large value of the pressure derivative of the bulk modulus and anomalous values of the Gruneisen parameter in literature are not yet completely…
We develop a series of approximations to calculate free energy of a polar liquid. We show that long range nature of dipole interactions between the molecules leads to para-electric state instability at low temperatures and to a second-order…
The question of whether one can systematically identify (previously unknown) ferroelectric phases of a given material is addressed, taking hafnia (HfO$_2$) as an example. Low free energy phases at various pressures and temperatures are…
Understanding the organizing principles of interacting electrons and the emergence of novel electronic phases is a central endeavor of condensed matter physics. Electronic nematicity, in which the discrete rotational symmetry in the…
The theoretical description of the anomalous ferroelectric, ferromagnetic and magnetoelectric properties of Pb(Fe1/2Ta1/2)x(Zr0.53Ti0.47)1-xO3 and Pb(Fe1/2Nb1/2)x(Zr0.53Ti0.47)1-xO3 micro-ceramics is given. We performed calculations of…
Electron transport through amorphous monatomic metallic structures generated earlier by molecular dynamics simulations is studied numerically. The interference of electronic trajectories backscattered by the structural disorder probes the…