High-performance thermoelectric bulk colusite by process controlled structural disordering C Bourges, Y Bouyrie, AR Supka, R Al Rahal Al Orabi, P Lemoine, ... Journal of the American Chemical Society 140 (6), 2186-2195, 2018 | 114 | 2018 |
PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including … MB Nardelli, FT Cerasoli, M Costa, S Curtarolo, R De Gennaro, M Fornari, ... Computational Materials Science 143, 462-472, 2018 | 94 | 2018 |
AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians AR Supka, TE Lyons, L Liyanage, P D’Amico, RAR Al Orabi, S Mahatara, ... Computational Materials Science 136, 76-84, 2017 | 85 | 2017 |
High Power Factors of Thermoelectric Colusites Cu26T2Ge6S32 (T = Cr, Mo, W): Toward Functionalization of the Conductive “Cu–S” Network V Pavan Kumar, AR Supka, P Lemoine, OI Lebedev, B Raveau, ... Advanced Energy Materials 9 (6), 1803249, 2019 | 44 | 2019 |
Copper‐Rich Thermoelectric Sulfides: Size‐Mismatch Effect and Chemical Disorder in the [TS4]Cu6 Complexes of Cu26T2Ge6S32 (T=Cr, Mo, W) Colusites V Pavan Kumar, G Guélou, P Lemoine, B Raveau, AR Supka, ... Angewandte Chemie International Edition 58 (43), 15455-15463, 2019 | 42 | 2019 |
Coordination corrected ab initio formation enthalpies R Friedrich, D Usanmaz, C Oses, A Supka, M Fornari, ... npj Computational Materials 5 (1), 59, 2019 | 40 | 2019 |
Jahn–Teller driven electronic instability in thermoelectric tetrahedrite SO Long, AV Powell, S Hull, F Orlandi, CC Tang, AR Supka, M Fornari, ... Advanced Functional Materials 30 (12), 1909409, 2020 | 36 | 2020 |
Giant spin Hall effect in two-dimensional monochalcogenides J Sławińska, FT Cerasoli, H Wang, S Postorino, A Supka, S Curtarolo, ... 2D Materials 6 (2), 025012, 2019 | 34 | 2019 |
The AFLOW fleet for materials discovery C Toher, C Oses, D Hicks, E Gossett, F Rose, P Nath, D Usanmaz, ... arXiv preprint arXiv:1712.00422, 2017 | 33 | 2017 |
Disorder-driven glasslike thermal conductivity in colusite investigated by Mössbauer spectroscopy and inelastic neutron scattering C Candolfi, G Guélou, C Bourgès, AR Supka, R Al Rahal Al Orabi, ... Physical Review Materials 4 (2), 025404, 2020 | 29 | 2020 |
Advanced modeling of materials with PAOFLOW 2.0: New features and software design FT Cerasoli, AR Supka, A Jayaraj, M Costa, I Siloi, J Sławińska, ... Computational Materials Science 200, 110828, 2021 | 25 | 2021 |
Key Role of d0 and d10 Cations for the Design of Semiconducting Colusites: Large Thermoelectric ZT in Cu26Ti2Sb6S32 Compounds T Hagiwara, K Suekuni, P Lemoine, AR Supka, R Chetty, E Guilmeau, ... Chemistry of Materials 33 (9), 3449-3456, 2021 | 22 | 2021 |
First-principles study of two-dimensional ferroelectrics using self-consistent Hubbard parameters J Huang, SH Lee, YW Son, A Supka, S Liu Physical Review B 102 (16), 165157, 2020 | 19 | 2020 |
Toppling the Transport Properties with Cationic Overstoichiometry in Thermoelectric Colusite: [Cu26Cr2Ge6]1+δS32 G Guélou, V Pavan Kumar, A Bourhim, P Lemoine, B Raveau, A Supka, ... ACS Applied Energy Materials 3 (5), 4180-4185, 2020 | 15 | 2020 |
Origin of Low Thermal Conductivity in In4Se3 SDN Luu, AR Supka, VH Nguyen, DVN Vo, N T. Hung, KT Wojciechowski, ... ACS Applied Energy Materials 3 (12), 12549-12556, 2020 | 14 | 2020 |
In Handbook of Materials Modeling: Methods: Theory and Modeling; Andreoni, W., Yip, S., Eds C Toher, C Oses, D Hicks, E Gossett, F Rose, P Nath, D Usanmaz, ... Springer International Publishing: Cham, 2018 | 7 | 2018 |
Transport properties and electronic density-of-states of Zn-doped colusite Cu26Cr2Ge6S32 V Pavan Kumar, S Mitra, G Guélou, AR Supka, P Lemoine, B Raveau, ... Applied Physics Letters 117 (17), 2020 | 5 | 2020 |
Two-layer high-throughput: Effective mass calculations including warping A Supka, NA Mecholsky, MB Nardelli, S Curtarolo, M Fornari Engineering 10, 74-80, 2022 | 4 | 2022 |
Pseudobinary Approach to the Discovery and Design of Copper-Based Sulfides T Hagiwara, K Suekuni, P Lemoine, C Prestipino, E Elkaim, AR Supka, ... Chemistry of Materials 35 (18), 7554-7563, 2023 | 1 | 2023 |
High-Throughput Investigation of the Electron Transport Properties in Si₁-ₓGeₓ Alloys BI Adetunji, A Supka, M Fornari, A Calzolari IEEE Access 9, 141121-141130, 2021 | 1 | 2021 |