Publications (26)
The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
Reducing the thermal conductivity of carbon nanotubes below the random isotope limit
Gabriel Stoltz, Natalio Mingo, Francesco Mauri
Quasiballistic heat removal from small sources studied from first principles
Bjorn Vermeersch, Natalio Mingo
Structural Complexity and Phonon Physics in 2D Arsenenes
Jesús Carrete, Luis J. Gallego, Natalio Mingo
Exceptionally strong phonon scattering by B substitution in cubic SiC
Ankita Katre, Jesús Carrete, Bonny Dongre +2
Surface roughness and thermal conductivity of semiconductor nanowires: going below the Casimir limit
Jesús Carrete, Luis Javier Gallego, Luis Miguel Varela +1
Low thermal conductivity and triaxial phononic anisotropy of SnSe
Jesús Carrete, Natalio Mingo, Stefano Curtarolo
Superdiffusive heat conduction in semiconductor alloys -- I. Theoretical foundations
Bjorn Vermeersch, Jesus Carrete, Natalio Mingo +1
Unraveling the dominant phonon scattering mechanism in thermoelectric compound ZrNiSn
Ankita Katre, Jesús Carrete, Natalio Mingo
How the Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids
Fleur Legrain, Jesús Carrete, Ambroise van Roekeghem +2
Thermal resistance of GaN/AlN graded interfaces
Ambroise van Roekeghem, Bjorn Vermeersch, Jesús Carrete +1
Physically founded phonon dispersions of few-layer materials, and the case of borophene
Jesús Carrete, Wu Li, Lucas Lindsay +3
almaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials
Jesús Carrete, Bjorn Vermeersch, Ankita Katre +4
AFLOW-ML: A RESTful API for machine-learning predictions of materials properties
Eric Gossett, Cormac Toher, Corey Oses +8
Magnetic Order and Lattice Instabilities in Ni$_{2}$Mn$_{1+x}$Sn$_{1-x}$ Heusler based Magnetic Shape-Memory Alloys
Vijay Singh, Ambroise van Roekeghem, S. K. Panda +3
Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling
Jesús Carrete, Wu Li, Natalio Mingo +2
High throughput thermal conductivity of high temperature solid phases: The case of oxide and fluoride perovskites
Ambroise van Roekeghem, Jesús Carrete, Corey Oses +2
Cross-plane heat conduction in thin films with ab-initio phonon dispersions and scattering rates
Bjorn Vermeersch, Jesus Carrete, Natalio Mingo
Phonon transport unveils the prevalent point defects in GaN
Ankita Katre, Jesús Carrete, Tao Wang +2
Glass-Like Thermal Conductivity in Nanostructures of a Complex Anisotropic Crystal
Annie Weathers, Jesus Carrete, John P. Degrave +6
Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles
Nakib Haider Protik, Ankita Katre, Lucas Lindsay +3
Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus Ab Initio Methods
Fleur Legrain, Jesús Carrete, Ambroise van Roekeghem +2
First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: the role of force-constant disorder
Marco Arrigoni, Jesús Carrete, Natalio Mingo +1
Anomalous thermal conductivity and suppression of negative thermal expansion in ScF3
Ambroise van Roekeghem, Jesús Carrete, Natalio Mingo
Vibrational properties of metastable polymorph structures by machine learning
Fleur Legrain, Ambroise van Roekeghem, Stefano Curtarolo +3
Ab initio lattice thermal conductivity of bulk and thin-film $α$-Al$\mathrm{_2}$O$\mathrm{_3}$
Bonny Dongre, Jesús Carrete, Natalio Mingo +1