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Project website

Website for project ALMA created.

AlmaBTE’s website

Creation of dedicated AlmaBTE program's website

Online repository and API

Online repository for material data relevant to AlmaBTE, with an application programming interface for easy data access and retrieval.

Report on communication activities

Document describing all communication activities undertaken during the project.

Publications on experimental validation of model

Manuscript on the comparison between simulation and experiments, on the validation structures of WP5.

Publication of validation with MD simulations for defects

A manuscript with the results of a comparison between AlmaBTE's results and MD results for suitable systems.

Submission for publication of AlmaBTE code

A manuscript describing AlmaBTE's functionalities and use, to be submitted to a peer reviewed computational physics journal.

Presentation of new substrate concepts at various conferences

Slides or proceedings showing that information about the new software has been disseminated at materials conferences.

Validation with MD simulations for III-V

Report on the comparison between AlmaBTE's ab initio predictions for III-V material structures, and results from empirical potential calculations.

Demonstration of fully interfaced AlmaBTE with TCAD software.

Report demonstrating the ability to link AlmaBTE to TCAD device simulations via the interface, detailing the test simulation benchmarks performed using the new thermal conduction modelling from AlmaBTE calculations.

Input/output interface protocol version 2

An improved version of the data exchange protocol from D4.1.

First version of AlmaBTE

A working version of AlmaBTE

Searching for OpenAIRE data...


Phonon transport unveils the prevalent point defects in GaN

Author(s): Ankita Katre, Jesús Carrete, Tao Wang, Georg K. H. Madsen, Natalio Mingo
Published in: Physical Review Materials, Issue 2/5, 2018, ISSN 2475-9953
DOI: 10.1103/physrevmaterials.2.050602

Quasiballistic heat removal from small sources studied from first principles

Author(s): Bjorn Vermeersch, Natalio Mingo
Published in: Physical Review B, Issue 97/4, 2018, ISSN 2469-9950
DOI: 10.1103/PhysRevB.97.045205

Predictive Design and Experimental Realization of InAs/GaAs Superlattices with Tailored Thermal Conductivity

Author(s): J. Carrete, B. Vermeersch, L. Thumfart, R. R. Kakodkar, G. Trevisi, P. Frigeri, L. Seravalli, J. P. Feser, A. Rastelli, N. Mingo
Published in: The Journal of Physical Chemistry C, Issue 122/7, 2018, Page(s) 4054-4062, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.7b11133

Compact stochastic models for multidimensional quasiballistic thermal transport

Author(s): Bjorn Vermeersch
Published in: Journal of Applied Physics, Issue 120/17, 2016, Page(s) 175102, ISSN 0021-8979
DOI: 10.1063/1.4965866

BoltzTraP2 , a program for interpolating band structures and calculating semi-classical transport coefficients

Author(s): Georg K.H. Madsen, Jesús Carrete, Matthieu J. Verstraete
Published in: Computer Physics Communications, 2018, ISSN 0010-4655
DOI: 10.1016/j.cpc.2018.05.010

almaBTE : A solver of the space–time dependent Boltzmann transport equation for phonons in structured materials

Author(s): Jesús Carrete, Bjorn Vermeersch, Ankita Katre, Ambroise van Roekeghem, Tao Wang, Georg K.H. Madsen, Natalio Mingo
Published in: Computer Physics Communications, Issue 220, 2017, Page(s) 351-362, ISSN 0010-4655
DOI: 10.1016/j.cpc.2017.06.023

All-nitride AlxGa1−xN:Mn/GaN distributed Bragg reflectors for the near-infrared

Author(s): Giulia Capuzzo, Dmytro Kysylychyn, Rajdeep Adhikari, Tian Li, Bogdan Faina, Aitana Tarazaga Martín-Luengo, Alberta Bonanni
Published in: Scientific Reports, Issue 7, 2017, Page(s) 42697, ISSN 2045-2322
DOI: 10.1038/srep42697

Structural Complexity and Phonon Physics in 2D Arsenenes

Author(s): Jesús Carrete, Luis J. Gallego, Natalio Mingo
Published in: The Journal of Physical Chemistry Letters, Issue 8/7, 2017, Page(s) 1375-1380, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.7b00366

Exceptionally Strong Phonon Scattering by B Substitution in Cubic SiC

Author(s): Ankita Katre, Jesús Carrete, Bonny Dongre, Georg K. H. Madsen, Natalio Mingo
Published in: Physical Review Letters, Issue 119/7, 2017, ISSN 0031-9007
DOI: 10.1103/PhysRevLett.119.075902

Influence of Antisite Defects on the Thermoelectric Properties of Fe 2 VAl

Author(s): Subrahmanyam Bandaru, Ankita Katre, Jesús Carrete, Natalio Mingo, Philippe Jund
Published in: Nanoscale and Microscale Thermophysical Engineering, Issue 21/4, 2017, Page(s) 237-246, ISSN 1556-7265
DOI: 10.1080/15567265.2017.1355948

Evolution of thermal, structural, and optical properties of SiGe superlattices upon thermal treatment

Author(s): Peixuan Chen, Tanja Etzelstorfer, Florian Hackl, Nebil A. Katcho, Hung-Tai Chang, Lukas Nausner, Sheng-Wei Lee, Thomas Fromherz, Julian Stangl, Oliver G. Schmidt, Natalio Mingo, Armando Rastelli
Published in: physica status solidi (a), Issue 213/3, 2016, Page(s) 533-540, ISSN 1862-6300
DOI: 10.1002/pssa.201532468

Resonant phonon scattering in semiconductors

Author(s): Bonny Dongre, Jesús Carrete, Ankita Katre, Natalio Mingo, Georg K. H. Madsen
Published in: Journal of Materials Chemistry C, Issue 6/17, 2018, Page(s) 4691-4697, ISSN 2050-7534
DOI: 10.1039/C8TC00820E

Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity

Author(s): B Dongre, T Wang, G K H Madsen
Published in: Modelling and Simulation in Materials Science and Engineering, Issue 25/5, 2017, Page(s) 054001, ISSN 0965-0393
DOI: 10.1088/1361-651X/aa6f57

How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids

Author(s): Fleur Legrain, Jesús Carrete, Ambroise van Roekeghem, Stefano Curtarolo, Natalio Mingo
Published in: Chemistry of Materials, Issue 29/15, 2017, Page(s) 6220-6227, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.7b00789

Phonon thermal transport in 2H, 4H and 6H silicon carbide from first principles

Author(s): Nakib Haider Protik, Ankita Katre, Lucas Lindsay, Jesús Carrete, Natalio Mingo, David Broido
Published in: Materials Today Physics, Issue 1, 2017, Page(s) 31-38, ISSN 2542-5293
DOI: 10.1016/j.mtphys.2017.05.004

Thermal transport through Ge-rich Ge/Si superlattices grown on Ge(0 0 1)

Author(s): L Thumfart, J Carrete, B Vermeersch, N Ye, T Truglas, J Feser, H Groiss, N Mingo, A Rastelli
Published in: Journal of Physics D: Applied Physics, Issue 51/1, 2018, Page(s) 014001, ISSN 0022-3727
DOI: 10.1088/1361-6463/aa98c5

Ab initio investigation of the anomalous phonon softening in FeSi

Author(s): Robin Stern, Georg K. H. Madsen
Published in: Physical Review B, Issue 94/14, 2016, ISSN 2469-9950
DOI: 10.1103/PhysRevB.94.144304

Ab initio phonon scattering by dislocations

Author(s): Tao Wang, Jesús Carrete, Ambroise van Roekeghem, Natalio Mingo, Georg K. H. Madsen
Published in: Physical Review B, Issue 95/24, 2017, ISSN 2469-9950
DOI: 10.1103/PhysRevB.95.245304

High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites

Author(s): Ambroise van Roekeghem, Jesús Carrete, Corey Oses, Stefano Curtarolo, Natalio Mingo
Published in: Physical Review X, Issue 6/4, 2016, ISSN 2160-3308
DOI: 10.1103/PhysRevX.6.041061

Cross-plane heat conduction in thin films with ab-initio phonon dispersions and scattering rates

Author(s): Bjorn Vermeersch, Jesús Carrete, Natalio Mingo
Published in: Applied Physics Letters, Issue 108/19, 2016, Page(s) 193104, ISSN 0003-6951
DOI: 10.1063/1.4948968

Ab initio study of the effect of vacancies on the thermal conductivity of boron arsenide

Author(s): Nakib Haider Protik, Jesús Carrete, Nebil A. Katcho, Natalio Mingo, David Broido
Published in: Physical Review B, Issue 94/4, 2016, ISSN 2469-9950
DOI: 10.1103/PhysRevB.94.045207

Unraveling the dominant phonon scattering mechanism in the thermoelectric compound ZrNiSn

Author(s): Ankita Katre, Jesús Carrete, Natalio Mingo
Published in: J. Mater. Chem. A, Issue 4/41, 2016, Page(s) 15940-15944, ISSN 2050-7488
DOI: 10.1039/C6TA05868J

Temperature and Thickness Dependences of the Anisotropic In-Plane Thermal Conductivity of Black Phosphorus

Author(s): Brandon Smith, Bjorn Vermeersch, Jesús Carrete, Eric Ou, Jaehyun Kim, Natalio Mingo, Deji Akinwande, Li Shi
Published in: Advanced Materials, 2016, ISSN 0935-9648
DOI: 10.1002/adma.201603756

Basal-plane thermal conductivity of nanocrystalline and amorphized thin germanane

Author(s): Gabriella Coloyan, Nicholas D. Cultrara, Ankita Katre, Jesús Carrete, Matt Heine, Eric Ou, Jaehyun Kim, Shishi Jiang, Lucas Lindsay, Natalio Mingo, David Broido, Joseph P. Heremans, Joshua Goldberger, Li Shi
Published in: Applied Physics Letters, Issue 109/13, 2016, Page(s) 131907, ISSN 0003-6951
DOI: 10.1063/1.4963704

Physically founded phonon dispersions of few-layer materials and the case of borophene

Author(s): Jesús Carrete, Wu Li, Lucas Lindsay, David A. Broido, Luis J. Gallego, Natalio Mingo
Published in: Materials Research Letters, Issue 4/4, 2016, Page(s) 204-211, ISSN 2166-3831
DOI: 10.1080/21663831.2016.1174163

Rashba semiconductor as spin Hall material: Experimental demonstration of spin pumping in wurtzite n -GaN:Si

Author(s): R. Adhikari, M. Matzer, A. Tarazaga Martín-Luengo, M. C. Scharber, A. Bonanni
Published in: Physical Review B, Issue 94/8, 2016, ISSN 2469-9950
DOI: 10.1103/PhysRevB.94.085205

Stretching magnetism with an electric field in a nitride semiconductor

Author(s): D. Sztenkiel, M. Foltyn, G. P. Mazur, R. Adhikari, K. Kosiel, K. Gas, M. Zgirski, R. Kruszka, R. Jakiela, Tian Li, A. Piotrowska, A. Bonanni, M. Sawicki, T. Dietl
Published in: Nature Communications, Issue 7, 2016, Page(s) 13232, ISSN 2041-1723
DOI: 10.1038/ncomms13232