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2016 [LaTeX]

Papers

International Journals

1 - Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations
S. Körbel, M.A.L. Marques, and S. Botti
J. Mater. Chem. C 4, 3157-3167 (2016)

2 - Prediction and synthesis of a non-Zintl silicon clathrate
T.F.T. Cerqueira, Stéphane Pailhès, Régis Debord, Valentina M. Giordano, Romain Viennois, Jingming Shi, Silvana Botti, and M.A.L. Marques
Chem. Mater. 28, 3711-3717 (2016)

3 - Radial collapse of carbon nanotubes for conductivity optimized polymer composites
F. Balima, S. Le Floch, C. Adessi, T.F.T. Cerqueira, N. Blanchard, R. Arenal, A. Brûlet, M.A.L. Marques, S. Botti, and A. San-Miguel
Carbon 106, 64-73 (2016)

4 - Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure
W. Cui, T.F.T. Cerqueira, S. Botti, M.A.L. Marques, and A. San-Miguel
Phys. Chem. Chem. Phys. 18, 19926-19932 (2016)

5 - The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining
H. Glawe, A. Sanna, E.K.U. Gross, and M.A.L. Marques
New J. Phys. 18, 093011 (2016)

6 - Stable single-phase Zn-rich Cu₂ZnSnSe₄ through In doping
S. Hartnauer, S. Körbel, M.A.L. Marques, S. Botti, P. Pistor, and R. Scheer
APL Mater. 4, 070701 (2016)

7 - Investigation of new phases in the Ba–Si phase diagram under high pressure using ab initio structural search
J. Shi, W. Cui, J.A. Flores-Livas, A. San-Miguel, S. Botti, and M.A.L. Marques
Phys. Chem. Chem. Phys. 18, 8108-8114 (2016)

8 - Rigamonti et al. Reply: Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme
S. Rigamonti, S. Botti, V. Veniard, C. Draxl, L. Reining, and F. Sottile
Phys. Rev. Lett. 117, 159702 (2016)

9 - Natural extension of Hartree–Fock through extremal 1-fermion information: overview and application to the lithium atom
C.L. Benavides-Riveros, and C. Schilling
Z. Phys. Chem. 230, 703-717 (2016)

10 - Topological Crystalline Insulator in a New Bi Semiconducting Phase
F. Munoz, M.G. Vergniory, T. Rauch, J. Henk, E.V. Chulkov, I. Mertig, S. Botti, M.A.L. Marques, and A.H. Romero
Sci. Rep. 6, 21790 (2016)

11 - Novel crystal structures for lithium-silicon alloy predicted by minima hopping method
I. Valencia-Jaime, R. Sarmiento-Pérez, S. Botti, M.A.L. Marques, M. Amsler, S. Goedecker, and A.H. Romero
J. Alloys Compd. 655, 147-154 (2016)

Thesis

12 - Machine Learning Prediction of the Stability of Perovskites
J. Schmidt
Bachelor Thesis, Martin-Luther University of Halle-Wittenberg (2016)

13 - Structural prediction and materials design
Tiago F.T. Cerqueira
PhD Thesis, University of Jena (2016)