The MOLDY short-range molecular dynamics package

We describe a parallelised version of the MOLDY molecular dynamics program. This Fortran code is aimed at systems which may be described by short-range potentials and specifically those which may be addressed with the embedded atom method. This includes a wide range of transition metals and alloys. MOLDY provides a range of options in terms of the molecular dynamics ensemble used and the boundary conditions which may be applied. A number of standard potentials are provided, and the modular structure of the code allows new potentials to be added easily. The code is parallelised using OpenMP and can therefore be run on shared memory systems, including modern multicore processors. Particular attention is paid to the updates required in the main force loop, where synchronisation is often required in OpenMP implementations of molecular dynamics. We examine the performance of the parallel code in detail and give some examples of applications to realistic problems, including the dynamic compression of copper and carbon migration in an iron-carbon alloy

Complex lithium ion dynamics in simulated LiPO3 glass studied by means of multi-time correlation functions

Molecular dynamics simulations are performed to study the lithium jumps in LiPO3 glass. In particular, we calculate higher-order correlation functions that probe the positions of single lithium ions at several times. Three-time correlation functions show that the non-exponential relaxation of the lithium ions results from both correlated back-and-forth jumps and the existence of dynamical heterogeneities, i.e., the presence of a broad distribution of jump rates. A quantitative analysis yields that the contribution of the dynamical heterogeneities to the non-exponential depopulation of the lithium sites increases upon cooling. Further, correlated back-and-forth jumps between neighboring sites are observed for the fast ions of the distribution, but not for the slow ions and, hence, the back-jump probability depends on the dynamical state. Four-time correlation functions indicate that an exchange between fast and slow ions takes place on the timescale of the jumps themselves, i.e., the dynamical heterogeneities are short-lived. Hence, sites featuring fast and slow lithium dynamics, respectively, are intimately mixed. In addition, a backward correlation beyond the first neighbor shell for highly mobile ions and the presence of long-range dynamical heterogeneities suggest that fast ion migration occurs along preferential pathways in the glassy matrix. In the melt, we find no evidence for correlated back-and-forth motions and dynamical heterogeneities on the length scale of the next-neighbor distance.Comment: 12 pages, 13 figure

Ferroelectric soft mode of polar ZnTiO3 investigated by Raman spectroscopy at high pressure

We explore the vibrational behavior and stability of ferroelectric ZnTiO3 under high pressure by Raman spectroscopy and second-harmonic-generation (SHG) measurements. Ab initio lattice-dynamics calculations have been employed to solve a controversy concerning the phonon-dispersion relations of ZnTiO3 and to carry out an assignment of the Raman modes. A ferroelectric to paraelectric phase transition has been observed both by Raman spectroscopy and SHG at 20.8 GPa. Contrary to LiNbO3, the ferroelectric soft mode of ZnTiO3 has been found to be the A1(2) and not the A1(1) mode. The calculated eigenvectors show that the A1(2) mode of ferroelectric ZnTiO3 is an antiphase vibration of the Ti atom against the oxygen framework, similar to the soft modes observed in ferroelectric perovskites. The SHG signal of ZnTiO3 has been found to be independent of the grain size below the phase transition, indicating that ZnTiO3 is a phase-matchable compound

Backward correlations and dynamic heterogeneities: a computer study of ion dynamics

We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in the field of glass transition, appropriate three-time correlation functions. They contain information about the dynamics during two successive time intervals. First we apply them to simple model systems in order to clarify their information content. Afterwards we use this formalism to analyse the lithium trajectories. A strong back-dragging effect is observed, which also fulfills the time-temperature superposition principle. Furthermore, it turns out that the back-dragging effect is long-ranged and exceeds the nearest neighbor position. In contrast, the strength of the dynamic heterogeneities does not fulfill the time-temperature superposition principle. The lower the temperature, the stronger the mobility difference between fast and slow ions. The results are then compared with the simple model systems considered here as well as with some lattice models of ion dynamics.Comment: 12 pages, 10 figure

Multiband One-Dimensional Electronic Structure and Spectroscopic Signature of Tomonaga-Luttinger Liquid Behavior in K₂Cr₃As₃

We present angle-resolved photoemission spectroscopy measurements of the quasi-one-dimensional superconductor K2Cr3As3. We find that the Fermi surface contains two Fermi surface sheets, with linearly dispersing bands not displaying any significant band renormalizations. The one-dimensional band dispersions display a suppression of spectral intensity approaching the Fermi level according to a linear power law, over an energy range of ∼200 meV. This is interpreted as a signature of Tomonoga-Luttinger liquid physics, which provides a new perspective on the possibly unconventional superconductivity in this family of compounds.Publisher PDFPeer reviewe

A local Fock-exchange potential in Kohn–Sham equations

We derive and employ a local potential to represent the Fock exchange operator in electronic single-particle equations. This local Fock-exchange (LFX) potential is very similar to the exact exchange (EXX) potential in density functional theory (DFT). The practical software implementation of the two potentials (LFX and EXX) yields robust and accurate results for a variety of systems (semiconductors, transition metal oxides) where Hartree–Fock and popular approximations of DFT typically fail. This includes examples traditionally considered qualitatively inaccessible to calculations that omit correlation

Topological triplon modes and bound states in a Shastry–Sutherland magnet

The twin discoveries of the quantum Hall effect1, in the 1980s, and of topological band insulators2, in the 2000s, were landmarks in physics that enriched our view of the electronic properties of solids. In a nutshell, these discoveries have tau ght us that quantum mechanical wavefunctions in crystalline solids may carry nontrivial topological invariants which have ramifications for the observable physics. One of the side effects of the recent topological insulator revolution has been that such physics is much more widespread than was appreciated ten years ago. For example, while topological insulators were originally studied in the context of electron wavefunctions, recent work has initiated a hunt for topological insulators in bosonic systems: in photonic crystals3-6, in the vibrational modes of crystals7, and in the excitations of ordered magnets8. Using inelastic neutron scattering along with theoretical calculations, we demonstrate that, in a weak magnetic field, the dimerized quantum magnet SrCu 2 (BO 3 ) 2 is a bosonic topological insulator with topologically protected chiral edge modes of triplon excitations