Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods von Legrain, Fleur, Carrete, Jesús, van Roekeghem, Ambroise, Madsen, Georg K.H, Mingo, Natalio

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BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients von Madsen, Georg K.H., Carrete, Jesús, Verstraete, Matthieu J.

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almaBTE : A solver of the space–time dependent Boltzmann transport equation for phonons in structured materials von Carrete, Jesús, Vermeersch, Bjorn, Katre, Ankita, van Roekeghem, Ambroise, Wang, Tao, Madsen, Georg K.H., Mingo, Natalio

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Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of III-V semiconductor materials in the zincblende structure: The cases of AlAs... von Arrigoni, Marco, Madsen, Georg K.H.

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Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania von Wendt, Stefan, Sprunger, Phillip T, Lira, Estephania, Madsen, Georg K.H, Li, Zheshen, Hansen, Jonas Ø, Matthiesen, Jesper, Blekinge-Rasmussen, Asger, Lægsgaard, Erik, Hammer, Bjørk, Besenbacher, Flemming

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Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si von Dongre, Bonny, Carrete, Jesús, Wen, Shihao, Ma, Jinlong, Li, Wu, Mingo, Natalio, Madsen, Georg K. H

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Phosphate‐Templated Encapsulation of a {CoII4O4} Cubane in Germanotungstates as Carbon‐Free Homogeneous Water Oxidation Photocatalysts von Al‐Sayed, Emir, Nandan, Sreejith P., Tanuhadi, Elias, Giester, Gerald, Arrigoni, Marco, Madsen, Georg K. H., Cherevan, Alexey, Eder, Dominik, Rompel, Annette

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Vibrational Properties of Metastable Polymorph Structures by Machine Learning von Legrain, Fleur, van Roekeghem, Ambroise, Curtarolo, Stefano, Carrete, Jesús, Madsen, Georg K. H, Mingo, Natalio

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Resonant phonon scattering in semiconductors von Dongre, Bonny, Carrete, Jesús, Katre, Ankita, Mingo, Natalio, Madsen, Georg K. H

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Achieving optimum carrier concentrations in p-doped SnS thermoelectrics von Bhattacharya, Sandip, Gunda, N. S. Harsha, Stern, Robin, Jacobs, Stéphane, Chmielowski, Radoslaw, Dennler, Gilles, Madsen, Georg K. H

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WIEN2k: An APW+lo program for calculating the properties of solids von Blaha, Peter, Schwarz, Karlheinz, Tran, Fabien, Laskowski, Robert, Madsen, Georg K. H., Marks, Laurence D.

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Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python von Arrigoni, Marco, Madsen, Georg K.H.

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BoltzTraP. A code for calculating band-structure dependent quantities von Madsen, Georg K.H., Singh, David J.

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Ultrahigh Thermal Conductivity of θ-Phase Tantalum Nitride von Kundu, Ashis, Yang, Xiaolong, Ma, Jinlong, Feng, Tianli, Carrete, Jesús, Ruan, Xiulin, Madsen, Georg K H, Li, Wu

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First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries von Wang, Jingliang, Janisch, Rebecca, Madsen, Georg K.H., Drautz, Ralf

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High-throughput exploration of alloying as design strategy for thermoelectrics von Bhattacharya, Sandip, Madsen, Georg K. H.

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Designing high-performance layered thermoelectric materials through orbital engineering von Zhang, Jiawei, Song, Lirong, Madsen, Georg K. H., Fischer, Karl F. F., Zhang, Wenqing, Shi, Xun, Iversen, Bo B.

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Are Binary Copper Sulfides/Selenides Really New and Promising Thermoelectric Materials? von Dennler, Gilles, Chmielowski, Radoslaw, Jacob, Stéphane, Capet, Frédéric, Roussel, Pascal, Zastrow, Sebastian, Nielsch, Kornelius, Opahle, Ingo, Madsen, Georg K. H.

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A Differentiable Neural-Network Force Field for Ionic Liquids von Montes-Campos, Hadrián, Carrete, Jesús, Bichelmaier, Sebastian, Varela, Luis M, Madsen, Georg K. H

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Automated Search for New Thermoelectric Materials: The Case of LiZnSb von Madsen, Georg K. H

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