Machine learning interatomic potential for molecular dynamics simulation of the ferroelectric <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>KNb</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> perovskite

Machine learning molecular dynamics for the simulation of infrared spectra.

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on ab initio ...

Title An interatomic potential model for molecular dynamics simulation of silicon etching by Br(+)-containing plasmas

Interatomic Potential Model for Molecular Dynamics Simulation of Lithium Borate Melts/Glasses

an improved interatomic potential model was proposed for molecular dynamics simulations of lithium borate melt/ glass systems. charge of ion was reconsidered and a new composition dependent ionic charge model was suggested. a new three-body potential model controlling B-O-B angles was also proposed. The three-body term functioned to avoid square network ring consisted of B-O bonds, without prev...

Ferroelectric Dynamics in the Perovskite Relaxor PMN

We review results obtained from recent neutron scattering studies of the lead-oxide class of perovskite relaxors PMN and PZN. A ferroelectric soft mode has been identified in PMN at 1100 K that becomes overdamped near 620 K. This is the same temperature at which polar nanoregions (PNR) begin to form, denoted by Td , and suggests that a direct connection exists between the soft mode and the PNR....

A lead-halide perovskite molecular ferroelectric semiconductor

Inorganic semiconductor ferroelectrics such as BiFeO3 have shown great potential in photovoltaic and other applications. Currently, semiconducting properties and the corresponding application in optoelectronic devices of hybrid organo-plumbate or stannate are a hot topic of academic research; more and more of such hybrids have been synthesized. Structurally, these hybrids are suitable for explo...