Ge–Sb–Te (GST) alloys are an important family of phase-change materials employed in non-volatile memories and neuromorphic devices. Conventional memory cells based on GST rely the switching between amorphous state a metastable, disordered rocksalt-like phase. Recently, however, it has been proposed that special type defect layer-structured GST—the so called “swapped bilayer” defect—is responsib...

The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. Németh and M. Challacombe, J. Chem. Phys. 121, 2877, (2004)] is extended to the optimization of crystal structures. We demonstrate that QUICCA is valid under periodic boundary conditions, enabling simultaneous relaxation of the lattice and atomic coordinates, as illustrated by tight optimization of polyethylene, hexa...

The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. Nemeth and M. Challacombe, J. Chem. Phys. 121, 2877 (2004)] is extended to the optimization of crystal structures. We demonstrate that QUICCA is valid under periodic boundary conditions, enabling simultaneous relaxation of the lattice and atomic coordinates, as illustrated by tight optimization of polyethylene, hexag...

Water becomes ordered in the form of hexagonal ice at room temperature under controlled humidity conditions upon confinement in the nanometer range between protective graphene sheets and crystalline (111) surfaces with hexagonal symmetry of the alkali earth fluoride BaF2. Interfacial water/substrate pseudoepitaxy turns out to be a critical parameter since ice is only formed when the lattice mis...

We describe a reciprocal-lattice vector method for analysis of the diffractive self-imaging (or Talbot effect) of a two-dimensional periodic object. Using this method we analyze the fractional Talbot effect of a hexagonal array and deduce a simple analytical expression for calculation of the complex amplitude distribution at any fractional Talbot plane. Based on this new formula, we design a he...

Abstract Transition metal dichalcogenides (TMDs) belonging to the family of two-dimensional (2D) materials have received a great deal research interest over past few decades due their unique electronic, optical, mechanical, and magnetic properties as compared three-dimensional (3D) counterparts. Magnetism in reduced dimensions, such 2D materials, is an underexplored phenomenon, though it has po...

Learning, memory and long-term potentiation (LTP) are supported by factors including post-synaptic calcium ion flux activating and transforming the hexagonal calcium-calmodulin kinase II (CaMKII) holoenzyme. Upon calcium-induced activation, up to six kinase domains extend upward, and up to six kinase domains extend downward from the CaMKII association domain, the fully activated holoenzyme rese...