Publications [LaTeX]

Papers

International Journals

1 - Symmetry-based computational search for novel binary and ternary 2D materials
H.-C. Wang, J. Schmidt, M.A.L. Marques, L. Wirtz, and A.H. Romero
2D Mater. 10, 035007 (2023)

2 - Machine Learning guided high-throughput search of non-oxide garnets
J. Schmidt, H.-C. Wang, G. Schmidt, and M.A.L. Marques
npj Comput. Mater. 9, 63 (2023)

3 - Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials
J. Schmidt, N. Hoffmann, H.-C. Wang, P. Borlido, P.J.M.A. Carriço, T.F.T. Cerqueira, S. Botti, and M.A.L. Marques
Adv. Mater., 2210788 (2023)

4 - A new dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals
J. Schmidt, H.-C. Wang, T.F.T. Cerqueira, S. Botti, and M.A.L. Marques
Sci. Data 9, 64 (2022)

5 - Computational screening of materials with extreme gap deformation potentials
P. Borlido, J. Schmidt, H.-C. Wang, S. Botti, and M.A.L. Marques
npj Comput. Mater. 8, 156 (2022)

6 - Atomically thin Pythagorean tilings in two-dimensions
A.W. Huran, H.-C. Wang, A. San-Miguel, and M.A.L. Marques
J. Phys. Chem. Lett. 12, 4972-4979 (2021)

7 - Two-dimensional binary metal-oxide quasicrystal approximants
A.W. Huran, H.-C. Wang, and M.A.L. Marques
2D Mater. 8, 045002 (2021)

8 - A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites
H.-C. Wang, J. Schmidt, S. Botti, and M.A.L. Marques
J. Mater. Chem. A 9, 8501-8513 (2021)

9 - Finding new crystalline compounds using chemical similarity
H.-C. Wang, S. Botti, and M.A.L. Marques
NPJ Comput. Mater. 7, 12 (2021)

10 - Structure, Magnetism, and Thermal Stability of La₂NiO_2.5F₃: A Ruddlesden–Popper Oxyfluoride Crystallizing in Space Group P42/nnm
J. Jacobs, M.A.L. Marques, H.-C. Wang, E. Dieterich, and S.G. Ebbinghaus
Inorg. Chem. 60, 13646-13657 (2021)

11 - Advanced Raman Spectroscopy of Cs₂AgBiBr₆ Double Perovskites and Identification of Cs₃Bi₂Br₉ Secondary Phases
P. Pistor, M. Meyns, M. Guc, H.-C. Wang, M.A.L. Marques, X. Alcobé, A. Cabot, and V. Izquierdo-Roca
Scr. Mater. 184, 24-29 (2020)

12 - Double perovskites as p-type conducting transparent semiconductors: A high-throughput search
Hai-Chen Wang, Paul Pistor, Miguel A. L. Marques, and Silvana Botti
J. Mater. Chem. A 7, 14705-14711 (2019)