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L_Sim publications in 2011

Published on 19 November 2018
Phase diagram, structure, and magnetic properties of the Ge-Mn system: A first-principles study
Arras E, Caliste D, Deutsch T, Lancon F, Pochet P
Physical Review B 83 (2011) 174103

Vacancy-mediated diffusion in biaxially strained Si
Caliste D, Rushchanskii KZ, Pochet P
Applied Physics Letters 98 (2011) 031908

Point defect engineering strategies to suppress A-center formation in silicon
Chroneos A, Londos CA, Sgourou EN, Pochet P
Applied Physics Letters 99 (2011) 241901

The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters
De S, Ghasemi SA, Willand A, Genovese L, Kanhere D, Goedecker S
Journal of Chemical Physics 134 (2011) 124302

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon
De S, Willand A, Amsler M, Pochet P, Genovese L, Goedecker S
Physical Review Letters 106 (2011) 225502

Daubechies wavelets for high performance electronic structure calculations: The BigDFT project
Genovese L, Videau B, Ospici M, Deutsch T, Goedecker S, Mehaut JF
Comptes Rendus Mecanique 339 (2011) 149-164

Two-Dimensional Graphene with Structural Defects: Elastic Mean Free Path, Minimum Conductivity, and Anderson Transition
Lherbier A, Dubois SMM, Declerck X, Roche S, Niquet YM, Charlier JC
Physical Review Letters 106 (2011) 046803

Optimized energy landscape exploration using the ab initio based activation-relaxation technique
Machado-Charry E, Beland LK, Caliste D, Genovese L, Deutsch T, Mousseau N, Pochet P
Journal of Chemical Physics 135 (2011) 034102

Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers)
Morell C, Labet V, Ayers PW, Genovese L, Grand A, Chermette H
Journal of Physical Chemistry A 115 (2011) 8032-8040

Band offsets, wells, and barriers at nanoscale semiconductor heterojunctions
Niquet YM, Delerue C
Physical Review B 84 (2011) 075478

Low-energy boron fullerenes: Role of disorder and potential synthesis pathways
Pochet P, Genovese L, De S, Goedecker S, Caliste D, Ghasemi SA, Bao K, Deutsch T
Physical Review B 83 (2011) 081403

Organizing software growth and distributed development: the case of abinit
Pouillon Y, Beuken JM, Deutsch T, Torrent M, Gonze X
Computing in Science and Engineering 13 (2011) 62-69

Control of magnetic properties of epitaxial Mn(5)Ge(3)C(x) films induced by carbon doping
Spiesser A, Slipukhina I, Dau MT, Arras E, Le Thanh V, Michez L, Pochet P, Saito H, Yuasa S, Jamet M, Derrien J
Physical Review B 84 (2011) 165203

X-Ray Magnetic Circular Dichroism Measurements in Ni up to 200 GPa: Resistant Ferromagnetism
Torchio R, Kvashnin YO, Pascarelli S, Mathon O, Marini C, Genovese L, Bruno P, Garbarino G, Dewaele A, Occelli F, Loubeyre P
Physical Review Letters 107 (2011) 237202

Surface effects in a semiconductor photonic nanowire and spectral stability of an embedded single quantum dot
Yeo I, Malik NS, Munsch M, Dupuy E, Bleuse J, Niquet YM, Gerard JM, Claudon J, Wagner E, Seidelin S, Auffeves A, Poizat JP, Nogues G
Applied Physics Letters 99 (2011) 3