3 papers
cond-mat.mtrl-sci2019
Origin and evolution of ferroelectricity in the layered rare-earth-titanate, TiO, Lichtenberg phases
Maribel Núñez Valdez, Nicola A. Spaldin
We report a systematic first-principles study based on density functional theory (DFT) of the structural and ferroelectric properties of the TiO perovskite-related o…
cond-mat.mtrl-sci2018
Evidence for a pressure-induced spin transition in olivine-type LiFePO triphylite
Maribel Núñez Valdez, Ilias Efthimiopoulos, Michail Taran +4
We present a combination of first-principles and experimental results regarding the structural and magnetic properties of olivine-type LiFePO under pressure. Our investigations…
cond-mat.mtrl-sci2016
First principles calculation and experimental investigation of lattice dynamics in the rare earth pyrochlores R2Ti2O7 (R=Tb, Dy, Ho)
M Ruminy, M Nunez Valdez, B Wehinger +15
We present a model of the lattice dynamics of the rare earth titanate pyrochlores R2Ti2O7 (R=Tb, Dy, Ho), which are important materials in the study of frustrated magnetism. The ph…