Thermodynamic properties of LiNiO<sub>2</sub>, LiCoO<sub>2</sub>, and LiMnO<sub>2</sub> using density-functional theory
Lucas Tosin Paese, Philippe Zeller, S. Chatain, Christine Guéneau
Abstract
, for which no previous data were available, was computed. Structural properties such as specific mass, bulk modulus and coefficient of thermal expansion are presented.
Topics & Concepts
Density functional theoryMaterials scienceThermodynamicsPhysical chemistryChemistryComputational chemistryPhysicsAdvancements in Battery MaterialsMagnetic and transport properties of perovskites and related materialsThermal Expansion and Ionic Conductivity