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Chemical theories involving thermodynamical equilibrium states invariably utilize statistical mechanical equilibrium density distributions. Here, a definition of heat-work transformation termed thermo mechanical coherence is first made, and…
We provide a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves. By considering multiple structures of the same material, it is possible for the first time…
Atomic-sized lead (Pb) contacts are deposited and dissolved in an electrochemical environment, and their transport properties are measured. Due to the electrochemical fabrication process, we obtain mechanically unstrained contacts and…
A model is developed which allows the investigation and classification of the pairing phase transition in atomic nuclei. The regions of the parameter space are discussed for which a pairing phase transition can be observed. The model…
Predicted twenty years ago, positron binding to neutral atoms has not yet been observed experimentally. A new scheme is proposed to detect positron-atom bound states by colliding Rydberg positronium (Ps) with neutral atoms. Estimates of the…
Some results for two distinct but complementary exactly solvable algebraic models for pairing in atomic nuclei are presented: 1) binding energy predictions for isotopic chains of nuclei based on an extended pairing model that includes…
Superconductivity in the recently proposed ground-state structures of atomic metallic hydrogen is investigated over the pressure range 500 GPa to 3.5 TPa. Near molecular dissociation, the electron--phonon coupling $\lambda$ and renormalized…
We demonstrate a double-trap system well suited to study cold collisions between trapped ions and trapped atoms. Using Yb$^+$ ions confined in a Paul trap and Yb atoms in a magneto-optical trap, we investigate charge-exchange collisions of…
To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
A theory is developed to describe the singlet dark state (usually labeled S1 or 2Ag) of polyenes and carotenoids. The theory assumes that in principle this state is a linear combination of a singlet triplet-pair and an odd-parity…
We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on an equal footing and includes up to simultaneous…
Nuclear pairing correlations are known to play an important role in various single-particle and collective aspects of nuclear structure. After the first idea by A. Bohr, B. Mottelson and D. Pines on similarity of nuclear pairing to electron…
Alloys present the great potential in catalysis because of their adjustable compositions, structures and element distributions, which unfortunately also limit the fast screening of the potential alloy catalysts. Machine learning methods are…
We analyze the dynamics of model supercooled liquids in a temperature regime where predictions of mode coupling theory (MCT) are known to be valid qualitatively. In this regime, the Adam-Gibbs (AG) relation, based on an activation picture…
We investigate the different transport mechanisms that can occur in pn junction devices made using atomic precision advanced manufacturing (APAM) at temperatures ranging from cryogenic to room temperature. We first elucidate the potential…
We have measured conductance histograms of atomic point contacts made from the noble-transition metal alloys CuNi, AgPd, and AuPt for a concentration ratio of 1:1. For all alloys these histograms at low bias voltage (below 300 mV) resemble…
We study the process of associating molecules from atomic gases using a magnetic field modulation that is resonant with the molecular binding energy. We show that maximal conversion is obtained by optimising the amplitude and frequency of…
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2}…
For large-scale atomistic simulations of magnetic materials, the interplay of atomic and magnetic degrees of freedom needs to be described with high computational efficiency. Here we present an analytic bond-order potential (BOP) for…
Electron-positron pairs can be produced via the Schwinger mechanism in the presence of strong electric fields. In particular, the fields involved in $\alpha$ decay and nuclear fission are strong enough to produce them. The energy of the…