Projector augmented wave method:ab initio molecular dynamics with full wave functions PE Blöchl, CJ Först, J Schimpl
Bulletin of Materials Science 26, 33-41, 2003
568 2003 The interface between silicon and a high-k oxide CJ Först, CR Ashman, K Schwarz, PE Blöchl
Nature 427 (6969), 53-56, 2004
363 2004 Point defect concentrations in metastable Fe-C alloys CJ Först, J Slycke, KJ Van Vliet, S Yip
Physical review letters 96 (17), 175501, 2006
127 2006 Many-body potential for point defect clusters in Fe-C alloys TT Lau, CJ Först, X Lin, JD Gale, S Yip, KJ Van Vliet
Physical review letters 98 (21), 215501, 2007
124 2007 Thermochemical and Mechanical Stabilities of the Oxide Scale of ZrB2 +SiC and Oxygen Transport Mechanisms J Li, TJ Lenosky, CJ Först, S Yip
Journal of the American Ceramic Society 91 (5), 1475-1480, 2008
101 2008 First-principles calculations of strontium on Si (001) CR Ashman, CJ Först, K Schwarz, PE Blöchl
Physical Review B 69 (7), 075309, 2004
90 2004 A perspective on modeling materials in extreme environments: oxidation of ultrahigh-temperature ceramics A Bongiorno, CJ Först, RK Kalia, J Li, J Marschall, A Nakano, MM Opeka, ...
MRS bulletin 31 (05), 410-418, 2006
84 2006 Structural and Electronic Properties of the Interface between the High- Oxide and Si(001) CJ Först, K Schwarz, PE Blöchl
Physical review letters 95 (13), 137602, 2005
73 2005 Electronic structure methods: Augmented waves, pseudopotentials and the projector augmented wave method PE Blöchl, J Kästner, CJ Först
Handbook of Materials Modeling: Methods, 93-119, 2005
41 2005 Band alignment at the La2Hf2O7∕(001) Si interface G Seguini, S Spiga, E Bonera, M Fanciulli, A Reyes Huamantinco, ...
Applied physics letters 88 (20), 2006
34 2006 Chemistry of La on the Si (001) surface from first principles CR Ashman, CJ Först, K Schwarz, PE Blöchl
Physical Review B 70 (15), 155330, 2004
28 2004 Multiple self-localized electronic states in trans-polyacetylene X Lin, J Li, CJ Först, S Yip
Proceedings of the National Academy of Sciences 103 (24), 8943-8946, 2006
27 2006 Heteroepitaxial growth of high-k gate oxides on silicon: insights from first-principles calculations on Zr on Si (0 0 1) CJ Först, PE Blöchl, K Schwarz
Computational materials science 27 (1-2), 70-74, 2003
20 2003 Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon CJ Först, CR Ashman, K Schwarz, PE Bloechl
Microelectronic engineering 80, 402-407, 2005
6 2005 Multiscale materials modelling: case studies at the atomistic and electronic structure levels E Silva, C Först, J Li, X Lin, T Zhu, S Yip
ESAIM: Mathematical Modelling and Numerical Analysis 41 (2), 427-445, 2007
5 2007 k. Schwarz and PE Blöchl CJ Först, CR Ashman
Nature 427, 53, 2004
3 2004 Modeling of Growth of High-κ Oxides on Semiconductors CJ Först, CA Ashman, K Schwarz, PE Blöchl
Advanced Gate Stacks for High-Mobility Semiconductors, 165-179, 2007
1 2007 Computational materials science: oxide-semiconductor interfaces and atomic fragments for the description of condensed matter C Först
Technische Universität Wien, 2004
1 2004 Node-less atomic wave functions, Pauli repulsion and systematic projector augmentation PE Blöchl, C Först
arXiv preprint arXiv:1210.5937, 2012
2012 First-principles calculations of low coverage growth of Ba on Si (001) CR Ashman, CJ Foerst, PE Bloechl
APS March Meeting Abstracts, J42. 007, 2007
2007