Predicting the Lattice Thermal Conductivity in Nitride Perovskite LaWN3 from ab initio Lattice Dynamics
Sign Up to like & getrecommendations! Published in 2023 at "Advanced Science"
DOI: 10.1002/advs.202205934
Abstract: Using a density functional theory‐based thermal transport model, which includes the effects of temperature (T)‐dependent potential energy surface, lattice thermal expansion, force constant renormalization, and higher‐order quartic phonon scattering processes, it is found that the… read more here.
Keywords: lattice thermal; perovskite lawn3; nitride perovskite; thermal conductivity ... See more keywords
Large spin splittings due to the orbital degree of freedom and spin textures in a ferroelectric nitride perovskite
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DOI: 10.1103/physrevb.102.041203
Abstract: First-principles simulations are conducted to predict that ferroelectric nitride perovskite $\mathrm{LaW}{\mathrm{N}}_{3}$ not only exhibits large spin splittings (2.7 eV \AA{}) but also possesses unique spin textures for some of its conduction levels. Such spin splittings… read more here.
Keywords: ferroelectric nitride; large spin; nitride perovskite; spin ... See more keywords
Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN 3
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.95.014111
Abstract: Using first-principles calculations we examine the crystal structures and phase transitions of nitride perovskite ${\mathrm{LaWN}}_{3}$. Lattice dynamics calculations indicate that the ground-state structure belongs to space group $R3c$. Two competitive phase transition pathways are identified… read more here.
Keywords: lattice dynamics; mathrm lawn; nitride perovskite; lawn ... See more keywords