45 citations · 172 across the 7 of their papers we have counts for
7 papers
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…
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…
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…
Ab initio study of the ferroelectric strain dependence and 180 domain walls in the barium metal fluorides BaMgF and BaZnF
Maribel Núñez Valdez, Hendrik Th. Spanke, Nicola A. Spaldin
We investigate the strain dependence of the ferroelectric polarization and the structure of the ferroelectric domain walls in the layered perovskite-related barium fluorides, BaMF$…
Thermoelastic Properties of Ringwoodite [Fe_x,Mg_(1-x)]_2SiO_4: Its Relationship to the 520 km Seismic Discontinuity
M. Núñez Valdez, Z. Wu, Y. G. Yu +2
We combine density functional theory (DFT) within the local density approximation (LDA), the quasiharmonic approximation (QHA), and a model vibrational density of states (VDoS) to…
Thermoelastic Properties of Olivine and Wadsleyite [Fe_x,Mg_(1-x)]_2SiO_4: Their Relationship to the 410 km Seismic Discontinuity
M. Núñez Valdez, Z. Wu, Y. G. Yu +1
We combine density functional theory (DFT) within the local density approximation (LDA), the quasiharmonic approximation (QHA), and a model of vibrational density of states (VDoS)…
Elasticity of Diamond at High Pressures and Temperatures
M. Núñez Valdez, K. Umemoto, R. M. Wentzcovitch
We combine density functional theory within the local density approximation, the quasiharmonic approximation, and vibrational density of states to calculate single crystal elastic…