Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO2: a DFT study
Rafael R. C. Mancera, Viviane S. Vaiss, O. E. Everett Espino, Roberto Ribeiro de Avillez, Lucia G. Appel, Luciano T. Costa
Topics & Concepts
Monoclinic crystal systemTetragonal crystal systemVacancy defectMaterials scienceDopingDensity functional theoryElectronic structureCubic zirconiaCrystallographyDensity of statesChemical physicsNanotechnologyComputational chemistryChemistryCrystal structureCeramicCondensed matter physicsMetallurgyOptoelectronicsPhysicsSemiconductor materials and devicesCatalytic Processes in Materials ScienceMachine Learning in Materials Science