Joseph W. Bennett

New highly polar semiconductor ferroelectrics through d8 cation-O vacancy substitution into PbTiO3: a theoretical study.

We use first-principles density functional theory (DFT) calculations to investigate the ground-state structures of PbTiO(3) solid solutions containing Ni, Pd, and Pt. Anomalous effective charges are reported, including the first report of negative Born effective charges for nominal +2 cations. We predict that these proposed materials will display a decreased band gap when compared to PbTiO(3) while maintaining or enhancing polarization. They are promising candidates for use as semiconducting ferroelectric substrates for solar conversion devices.

Effect of symmetry lowering on the dielectric response of BaZrO 3

We use first-principles density functional theory calculations to investigate the dielectric response of

The structural diversity of ABS3 compounds with d0 electronic configuration for the B-cation

{\mathrm{BaZrO}}_{3}

Density functional theory study of hypotheticalPbTiO3-based oxysulfides

perovskite. A previous study [Akbarzadeh et al., Phys. Rev. B 72, 205104 (2005)] reported a disagreement between experimental and theoretical low temperature dielectric constant

Antiferroelectric Topological Insulators in Orthorhombic AMgBi Compounds ( A=Li , Na, K)

ϵ

New Prospects for High Performance SONAR, Chemical Sensor, and Communication Device Materials

for the high symmetry

A Pd-doped perovskite catalyst, BaCe1−xPdxO3−δ, for CO oxidation

{\mathrm{BaZrO}}_{3}

BaCe1-xPdxO3-δ (0 ≤ x ≤ 0.1): Redox Controlled Ingress and Egress of Palladium in a Perovskite

structure. We show that a fully relaxed 40 atom

Pb-free Semiconductor Ferroelectrics: A Theoretical Study of Pd-substituted Ba(Ti 1- x Ce x )O 3 Solid Solutions

{\mathrm{BaZrO}}_{3}

Effect of substituting of S for O: The sulfide perovskite BaZrS3 investigated with density functional theory

structure exhibits