Related papers: Energetics and Electronic Structure of Plutonium
The structural, electronic, mechanical, optical, thermodynamic properties of plutonium monoxide monohydride (PuOH) are studied by density-functional calculations within the framework of LDA/GGA and LDA/GGA+U.From the total energy…
The internal structures and compositions of Uranus and Neptune are not well constrained due to the uncertainty in rotation period and flattening, as well as the relatively large error bars on the gravitational coefficients. While Uranus and…
Many phenomena in condensed matter are thought to result from competition between different ordered phases. Palladium is a paramagnetic metal close to both ferromagnetism and superconductivity, and is therefore a potentially interesting…
The optical properties of molecular crystals are largely determined by the excitonic coupling of neighboring molecules. This coupling is extremely sensitive to the arrangement of adjacent molecular units, as their electronic interaction is…
Rare-earth intermetallic compounds exhibit rich phenomena induced by the interplay between localized $f$ orbitals and conduction electrons. However, since the energy scale of the crystal-electric-field splitting is only a few…
We demonstrate an approach for calculating temperature-dependent quantum and anharmonic effects with beyond density-functional theory accuracy. By combining machine-learned potentials and the stochastic self-consistent harmonic…
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…
Strongly interacting electrons can exhibit novel collective phases, among which the electronic nematic phases are perhaps the most surprising as they spontaneously break rotational symmetry of the underlying crystal lattice. The electron…
For the first time, new important features of the fluctuation electromagnetic interaction between a small conducting particle and a smooth surface of polarizable medium (both dielectric and metallic) are worked out. The particle is…
The measurement of the electronic structure of metal alloys is hampered by the in-applicability of conventional quantum oscillation measurements owing to electron scattering by thermal or alloy disorder. Recent advancements in the study of…
The IrTe2 transition metal dichalcogenide undergoes a series of structural and electronic phase transitions when doped with Pt. The nature of each phase and the mechanism of the phase transitions have attracted much attention. In this…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
The pentatellurides, ZrTe5 and HfTe5 are layered compounds with one dimensional transition-metal chains that show a never understood temperature dependent transition in transport properties as well as recently discovered properties…
In the strong magnetic field fractional quantum Hall regime, electrons in a two-dimensional electron system are confined to their lowest Landau level. Because of the macroscopic Landau level degeneracy nearly all physical properties at low…
Zero-temperature or quantum phase transitions in itinerant electronic systems both with and without quenched disordered are discussed. Phase transitions considered include, the ferromagnetic transition, the antiferromagnetic transition, the…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
In this paper, we briefly present our work on the role of transition-metal element in electronic structure and transport properties of quasicrystals and related complex phases. Several Parts of these works have been done or initiated in…
The crystal structures of ANb$_3$Br$_7$S (A = Rb and Cs) have been refined by single crystal X-ray diffraction, and are found to form highly anisotropic materials based on chains of the triangular Nb$_3$ cluster core. The Nb$_3$ cluster…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
The puzzling "strange metal" phase of the high Tc cuprate phase diagram reveals itself as closer to a Fermi liquid than previously supposed: it is a consequence of Gutzwiller projection and does not necessarily require exotica such as an…