Related papers: Amorphous indium phosphide from first principles
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
We demonstrate that tunable attractive (bonding) and repulsive (anti-bonding) forces can arise in highly asymmetric structures coupled to external radiation, a consequence of the bonding/anti-bonding level repulsion of guided-wave…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
Amphiphilic molecules and their self-assembled structures have long been the target of extensive research due to their potential applications in fields ranging from materials design to biomedical and cosmetic applications. Increasing…
Motivated by recent experimental progress, we study the effect of mechanical deformations on the superconducting pairing symmetries in monolayer black phosphorus (MBP). Starting with phonon-mediated intervalley spin-singlet…
Hard spheres are ubiquitous in condensed matter: they have been used as models for liquids, crystals, colloidal systems, granular systems, and powders. Packings of hard spheres are of even wider interest, as they are related to important…
The intrinsic pinning in high-temperature superconductor with long range antiferromagnetic order of rare-earth ions confined to the isolating planes is described. The interaction of antiferromagnetic and superconducting subsystems in the…
Zinc Phosphide ($Zn_3P_2$) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the…
Apart from not having crystallized, supercooled liquids can be considered as being properly equilibrated and thus can be described by a few thermodynamic control variables. In contrast, glasses and other amorphous solids can be arbitrarily…
Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…
The achievement of selectivity in the formation of cubic diamond is challenging due to the emergence of competing phases such as its hexagonal polymorph or clathrates possessing similar free energy. Although both polymorphs exhibit a…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
This is the second paper of a series of three investigating, by numerical means, the geometric and mechanical properties of spherical bead packings under isotropic stresses. We study the effects of varying the applied pressure P (from 1 or…
We study the effect of quenched disorder on the zero-range process (ZRP), a system of interacting particles undergoing biased hopping on a one-dimensional periodic lattice, with the disorder entering through random capacities of sites. In…
Inverse Patchy Colloids (IPCs) differ from conventional patchy particles because their patches repel (rather than attract) each other and attract (rather than repel) the part of the colloidal surface that is free of patches. These…
Jamming is an athermal transition between flowing and rigid states in amorphous systems such as granular matter, colloidal suspensions, complex fluids and cells. The jamming transition seems to display mixed aspects of a first-order…
The structural nature of high-density amorphous ice (HDA), which forms through low-temperature pressure-induced amorphization of the 'ordinary' ice I, is heavily debated. Clarifying this question is not only important for understanding the…
Recent experiments on Pd$_{3}$Fe intermetallics [Phys. Rev. Lett. 102, 237202 (2009)] have revealed that the system behaves like a classical invar alloy under high pressure. The experimental pressure-volume relation suggests an anomalous…
The detailed investigation of electronic and magnetic properties of polymeric coordination materials with accurate ab initio quantum mechanical methods is often computationally extremely demanding because of the large number of atoms in the…
It is widely accepted in the materials modeling community that defect-free realistic networks of amorphous silicon cannot be prepared by quenching from a molten state of silicon using classical or ab initio molecular-dynamics (MD)…