First Principles Calculations

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Interface-Induced Phenomena in Magnetism (2016, neutral): “Apart from the main excited mode ω! k! of magnetization precession or ferromagnetic resonance (which could be a spatially uniform mode, k! = 0), other spatially nonuniform spin wave modes (or magnons) with dispersion laws ω(k) can also be excited in nanoscale magnetic samples, and different modes ca”
Approaching high-performance potassium-ion batteries via advanced design strategies and engineering (2019, background): “5I), 1D diffusion pathway provided low diffusion barriers for K ion, indicating that the KVOPO4 is a promising high-rate cathode material for PIBs (87).”
A pressure-temperature phase diagram for zircon at extreme conditions (2017, methodology): “…space group I41/amd) to reidite (tetragonal, space group I41/a) has been sourced from ab initio calculations (Marqués et al., 2006, 2008; Du et al., 2012; Dutta and Mandal, 2012), static high-pressure laboratory experiments where temperature is constrained (Reid and Ringwood, 1969; Liu,…”