644 citations · 3k across the 76 of their papers we have counts for
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Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
Lianhua He, Fang Liu, Geoffroy Hautier +6
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framewo…
High-Throughput Screening of Perovskite Alloys for Piezoelectric Performance and Formability
Rickard Armiento, Boris Kozinsky, Geoffroy Hautier +2
We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phas…
Low Hole Effective Mass p-type Transparent Conducting Oxides: Identification and Design Principles
Geoffroy Hautier, Anna Miglio, Gerbrand Ceder +2
The development of high performance transparent conducting oxides (TCOs) is critical to many technologies from transparent electronics to solar cells. While n-type TCOs are present…