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
113 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
92 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 Cu26 T 2 Ge6 S32 (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 [T S4 ]Cu6 Complexes of Cu26 T 2 Ge6 S32 (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
39 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
35 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
33 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
31 2017 Disorder-driven glasslike thermal conductivity in colusite C Candolfi, G Guélou, C Bourgès, AR Supka, RAR Al Orabi, M Fornari, ...
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
24 2021 Key Role of d0 and d10 Cations for the Design of Semiconducting Colusites: Large Thermoelectric ZT in Cu26 Ti2 Sb6 S32 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
17 2020 Origin of Low Thermal Conductivity in In4 Se3 SDN Luu, AR Supka, VH Nguyen, DVN Vo, N T. Hung, KT Wojciechowski, ...
ACS Applied Energy Materials 3 (12), 12549-12556, 2020
14 2020 Toppling the Transport Properties with Cationic Overstoichiometry in Thermoelectric Colusite: [Cu26 Cr2 Ge6 ]1+δ S32 G Guélou, V Pavan Kumar, A Bourhim, P Lemoine, B Raveau, A Supka, ...
ACS Applied Energy Materials 3 (5), 4180-4185, 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 High-Throughput Investigation of the Electron Transport Properties in Si₁-ₓ Geₓ Alloys BI Adetunji, A Supka, M Fornari, A Calzolari
IEEE Access 9, 141121-141130, 2021
1 2021 Coordination corrected ab initio formation enthalpies F Rico, U Demet, O Corey, A Supka, M Fornari, BN Marco, T Cormac, ...
NPJ Computational Materials 5 (1), 2019
1 2019 