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How do defects limit the ultrahigh thermal conductivity of BAs? A first principles study
Mauro Fava, Nakib Haider Protik, Chunhua Li +6
The promise enabled by BAs high thermal conductivity in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using firs…
Machine-learning prediction of infrared spectra of interstellar polycyclic aromatic hydrocarbons
Peter Kovacs, Xiaosi Zhu, Jesus Carrete +2
We design and train a neural network (NN) model to efficiently predict the infrared spectra of interstellar polycyclic aromatic hydrocarbons (PAHs) with a computational cost many o…
Shortcomings of meta-GGA functionals when describing magnetism
Fabien Tran, Guillaume Baudesson, Jesús Carrete +4
Several recent studies have shown that SCAN, a functional belonging to the meta-generalized gradient approximation (MGGA) family, leads to significantly overestimated magnetic mome…
Quantum Self-Consistent Ab-Initio Lattice Dynamics
Ambroise van Roekeghem, Jesús Carrete, Natalio Mingo
The Quantum Self-Consistent Ab-Initio Lattice Dynamics package (QSCAILD) is a python library that computes temperature-dependent effective 2nd and 3rd order interatomic force const…
Chemical trends in the high thermoelectric performance of the pyrite-type dichalcogenides: ZnS2, CdS2 and CdSe2
Tiantian Jia, Jesús Carrete, Georg K. H. Madsen +2
The thermoelectric properties of the three pyrite-type IIB-VIA2 dichalcogenides (ZnS2, CdS2 and CdSe2) are systematically investigated and compared with those of the prototype ZnSe…
Growth, charge and thermal transport of flowered graphene
Alessandro Cresti, Jesús Carrete, Hanako Okuno +4
We report on the structural and transport properties of the smallest dislocation loop in graphene, known as a flower defect. First, by means of advanced experimental imaging techni…