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First-principles calculations reveal that sodium boride (NaB3) undergoes a phase transition from a tetragonal P4/mbm phase to an orthorhombic Pbam phase at about 16 GPa, accompanied by counterintuitive lattice expansion along the crystallographic a-axis. This unusual compression behavior is identified as negative linear compressibility (NLC), which is dominantly attributed to the symmetry-breaking of boron framework. Meanwhile, the P4/mbm and Pbam phases form superionic conductors after undergoing a peculiar swap state at high temperature. Specifically, under warm conditions the Na cation pairs exhibit a rare local exchange (or rotation) behavior, which may be originated from the asymmetric energy barriers of different diffusion paths. The study of NaB3 compound sheds new light on a material with the combination of NLC and ion transportation at extreme conditions.
The molecular framework Ag(tcm) (tcm$^-$ = tricyanomethanide) expands continuously in two orthogonal directions under hydrostatic compression. The first of its kind, this negative area compressibility behaviour arises from the flattening of honeycomb
We present temperature dependent inelastic neutron scattering measurments, accompanied byab-initio calculations of phonon spectra and elastic properties as a function of pressure to understand anharmonicity of phonons and to study the mechanism of ne
We systematically investigated the geometric, electronic and thermoelectric (TE) properties of bulk black phosphorus (BP) under strain. The hinge-like structure of BP brings unusual mechanical responses such as anisotropic Youngs modulus and negative
A predictive model for the evolution of porous Ge layer upon thermal treatment is reported. We represent an idealized etched dislocation core as an axially symmetric elongated hole and computed its dynamics during annealing. Numerical simulations of
Large capacitance enhancement is useful for increasing the gate capacitance of field-effect transistors (FETs) to produce low-energy-consuming devices with improved gate controllability. We report strong capacitance enhancement effects in a newly eme