101 citations
- Centre National de la Recherche ScientifiqueFR4 papers
- Kazan Federal UniversityRU4 papers
- University of AugsburgDE4 papers
- Paul Scherrer InstituteCH3 papers
- École Nationale Supérieure d'Ingénieurs de CaenFR2 papers
- École Polytechnique Fédérale de LausanneCH2 papers
- ETH ZurichCH2 papers
- Istituto NanoscienzeIT2 papers
- Normandie UniversitéFR2 papers
- Science and Technology on Surface Physics and Chemistry LaboratoryCN2 papers
- Technical University of DenmarkDK2 papers
- Université de Caen NormandieFR2 papers
18 papers
Synthesis of Monolayer Ice on a Hydrophobic Metal Surface
Qiaoxiao Zhao, Meiling Xu, Dong Li +10
Understanding water-metal interactions is central to disciplines spanning catalysis, electrochemistry, and atmospheric science. Monolayer ice phases are well established on hydroph…
Defect-Assisted Recombination in Semiconductors and Photovoltaic Device Parameters from First Principles
Jiban Kangsabanik, Kristian S. Thygesen
We introduce a method to calculate defect-assisted Shockley-Read-Hall (SRH) recombination rates in imperfect semiconductors from first principles. The method accounts for the stead…
Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
Virginie de Mestral, Lorenzo Bastonero, Michele Kotiuga +3
We present an ab initio method to calculate the clamped Pockels tensor of ferroelectric materials from density-functional theory, the modern theory of polarization exploiting the e…
Roadmap for Photonics with 2D Materials
F. Javier García de Abajo, D. N. Basov, Frank H. L. Koppens +145
Triggered by the development of exfoliation and the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or few atomic layer…
On Green's function embedding using sum-over-pole representations
Andrea Ferretti, Tommaso Chiarotti, Nicola Marzari
In Green's function theory, the total energy of an interacting many-electron system can be expressed in a variational form using the Klein or Luttinger-Ward functionals. Green's fu…
Structural study and evaluation of thermoelectric properties of single-phase isocubanite (CuFe2S3) synthesized via an ultra-fast efficient microwave radiation technique
Tristan Barbier, Bhuvanesh Srinivasan, David Berthebaud +7
The current state-of-the-art thermoelectric materials are generally composed of expensive, scarce, and toxic elements. In this respect, copper-based sulfide compounds have emerged…