Related papers: Local structure and its implications for the relax…

For a scalar theory with a global $O(N)$ symmetry, when $N=2$ a spatially inhomogeneous condensate arises when the term in the Lagrangian with two spatial derivatives has a negative coefficient. If the condensate for such a chiral spiral…

We estimate numerically the normal modes of the free energy in a glass of hard discs. We observe that, near the glass transition or after a rapid quench deep in the glass phase, the density of states (i) is characteristic of a marginally…

The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…

We measured the temperature dependent infrared reflectivity spectra of MnF2 between 4 K and room temperature. We show that the phonon spectrum undergoes a strong renormalization at TN. The ab-initio calculation we performed on this compound…

In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$…

Recent experiments on CeCoIn5 -- a prototypical d-wave superconductor -- indicate that its normal state lies near an unconventional quantum critical point (QCP). One intriguing hypothesis is that quantum-critical fluctuations promote…

Nonlinear vibrations in strained monoatomic carbon chains are studied with the aid of ab initio methods based on the density functional theory. An unexpected phenomenon of structural transformation at the atomic level above a certain value…

Niobium does not show any structure transition up to very high pressures. Nonetheless, by using density functional theory, we demonstrate in this work that it exhibits striking softening in elastic moduli C44 and C' at a pressure from 20 to…

The high-pressure behavior of two Mn-based honeycomb-structured magnetoelectric materials, Mn4Nb2O9 (MNO) and Mn4Ta2O9 (MTO), was investigated using Raman spectroscopy, synchrotron x-ray diffraction, and density functional theory (DFT)…

The superconductor BaNi$_2$As$_2$ exhibits a soft-phonon-driven, incommensurate charge density wave (I-CDW) which is accompanied by a small orthorhombic structural phase transition. Upon further cooling, BaNi$_2$As$_2$ undergoes a…

Exciton-polariton condensation occurs at the extrema of the underlying dispersion where the density of states diverges and carriers can naturally accumulate. The existence of multiple such points leads to coupling and competition between…

The transition strengths for the four infrared-active vibrations of charged C$_{60}$ molecules are evaluated in self-consistent density functional theory using the local density approximation. The oscillator strengths for the second and…

The energies and $B(E2)$ transitions involving the states of the ground- and $\gamma$-bands in thirty transitional and deformed nuclei are calculated using the triaxial projected shell model (TPSM) approach. Systematic good agreement with…

Electron-phonon interaction and related self-energy are fundamental to both the equilibrium properties and non-equilibrium relaxation dynamics of solids. Although electron-phonon interaction has been suggested by various time-resolved…

It is usually argued that the Standard Model predicts slow D^0-\bar D^0 oscillations with \Delta M_D, \Delta \Gamma_D < 10^{-3}*\Gamma_D$ and that New Physics can reveal itself through \Delta M_D exceeding 10^{-3}*\Gamma_D. It is believed…

The first two-dimensional (2D) polymorphs of antimony dioxide, namely, $\gamma$-Sb$_2$O$_4$ and $\delta$-Sb$_2$O$_4$, are predicted using the evolutionary algorithm combined with first-principles density functional theory (DFT)…

The temperature dependent dielectric properties revealed re-entrant relaxor behaviour (Tm ~130 K and 210 K for 1 kHz) below a high temperature diffused phase transition, Tc ~270 K in lead cobalt niobate (PCN). Multiple positive/negative…

The cerium iso-structural phase transition (gamma to alpha) is dominated by f-electron localization changes that results in a magnetic ordering change and a volume collapse. Generally, these physics are difficult to capture with ab initio…

The heavy-fermion superconductor CeRh2As2 exhibits a non-superconducting phase transition that precedes the emergence of superconductivity. The nature of the corresponding order parameter remains under debate, with competing proposals…

We report on a novel spin-charge fluctuation in the all-in-all-out pyrochlore magnet Cd$_2$Os$_2$O$_7$, where the spin fluctuation is driven by the conduction of thermally excited electrons/holes and associated fluctuation of Os valence.…