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19952023
most citedA More Accurate Generalized Gradient Approximation for Solids

2.4k citations · 4.5k across the 59 of their papers we have counts for

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Showing 2017 · cond-mat.mtrl-sciShow all

6 papers · 2 filters

cond-mat.mtrl-sci2017★ 27 cited

Polarization rotation and the electrocaloric effect in barium titanate

H. H. Wu, R. E. Cohen

We study the electrocaloric effect in the classic ferroelectric BaTiO3 through a series of phase transitions driven by applied electric field and temperature. We find both negative…

cond-mat.mtrl-sci2017★ 92 cited

Thermal conductivity and electrical resistivity of solid iron at Earth's core conditions from first-principles

Junqing Xu, Peng Zhang, K. Haule +4

We compute the thermal conductivity and electrical resistivity of solid hcp Fe to pressures and temperatures of Earth's core. We find significant contributions from electron-electr…

cond-mat.mtrl-sci2017

Effect of aging and Mn substitution on anisotropy of third generation piezoelectrics

Rajasekarakumar Vadapoo, Muhtar Ahart, Margo Staruch +4

We predict a new candidate high-temperature high-pressure structure of FeSiO with space-group symmetry Cmmm by applying an evolutionary algorithm within DFT+U that we call post…

cond-mat.mtrl-sci2017★ 80 cited

Electric field induced phase transition and electrocaloric effect in PMN-PT

H. H. Wu, R. E. Cohen

Ferroelectric perovskite oxides possess a large electrocaloric (EC) effect, but usually at high temperatures near the ferroelectric/paraelectric phase transition temperature, which…

cond-mat.mtrl-sci2017★ 18 cited

Stable Charged Antiparallel Domain Walls in Hyperferroelectrics

Shi Liu, R. E. Cohen

Charge-neutral 180 domain walls that separate domains of antiparallel polarization directions are common structural topological defects in ferroelectrics. In normal ferroel…

cond-mat.mtrl-sci2017★ 33 cited

Multiscale Simulations of Defect Dipole-Enhanced Electromechanical Coupling at Dilute Defect Concentrations

Shi Liu, R. E. Cohen

The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defe…