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L_Sim publications in 2010

Published on 19 November 2018
First principles prediction of the metastability of the Ge2Mn phase and its synthesis pathways
Arras E, Slipukhina I, Torrent M, Caliste D, Deutsch T, Pochet P
Applied Physics Letters 96 (2010) 231904

Application of Keating's valence force field model to non-ideal wurtzite materials
Camacho D, Niquet YM
Physica E-Low-Dimensional Systems and Nanostructures 42 (2010) 1361-1364

Quantum Transport in Graphene Nanoribbons: Effects of Edge Reconstruction and Chemical Reactivity
Dubois SMM, Lopez-Bezanilla A, Cresti A, Triozon F, Biel B, Charlier JC, Roche S
Acs Nano 4 (2010) 1971-1976

Analysis of strain and stacking faults in single nanowires using Bragg coherent diffraction imaging
Favre-Nicolin V, Mastropietro F, Eymery J, Camacho D, Niquet YM, Borg BM, Messing E, Wernersson LE, Algra RE, Bakkers E, Metzger TH, Harder R, Robinson IK
New Journal of Physics 12 (2010) 035013

Tuning the band gap of semiconducting carbon nanotube by an axial magnetic field
Fedorov G, Barbara P, Smirnov D, Jimenez D, Roche S
Applied Physics Letters 96 (2010) 132101

Metallofullerenes as fuel cell electrocatalysts: A theoretical investigation of adsorbates on C59Pt
Gabriel MA, Genovese L, Krosnicki G, Lemaire O, Deutsch T, Franco AA
Physical Chemistry Chemical Physics 12 (2010) 9406-9412

The structural properties of GaN/AlN core-shell nanocolumn heterostructures
Hestroffer K, Mata R, Camacho D, Leclere C, Tourbot G, Niquet YM, Cros A, Bougerol C, Renevier H, Daudin B
Nanotechnology 21 (2010) 415702

Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane
Huix-Rotllant M, Natarajan B, Ipatov A, Wawire CM, Deutsch T, Casida ME
Physical Chemistry Chemical Physics 12 (2010) 12811-12825

Inelastic Transport in Vibrating Disordered Carbon Nanotubes: Scattering Times and Temperature-Dependent Decoherence Effects
Ishii H, Roche S, Kobayashi N, Hirose K
Physical Review Letters 104 (2010) 116801

Superglide at an Internal Incommensurate Boundary
Lancon F, Ye J, Caliste D, Radetic T, Minor AM, Dahmen U
Nano Letters 10 (2010) 695-700

Elastic strain relaxation in GaN/AlN nanowire superlattice
Landré O, Camacho D, Bougerol C, Niquet YM, Favre-Nicolin V, Renaud G, Renevier H, Daudin B
Physical Review B 81 (2010) 153306

Damaging Graphene with Ozone Treatment: A Chemically Tunable Metal-Insulator Transition
Leconte N, Moser J, Ordejon P, Tao HH, Lherbier A, Bachtold A, Alsina F, Torres CMS, Charlier JC, Roche S
Acs Nano 4 (2010) 4033-4038

Phonon transport in large scale carbon-based disordered materials: Implementation of an efficient order-N and real-space Kubo methodology
Li W, Sevincli H, Cuniberti G, Roche S
Physical Review B 82 (2010) 041410

Accumulation capacitance of narrow band gap metal-oxide-semiconductor capacitors
Lind E, Niquet YM, Mera H, Wernersson LE
Applied Physics Letters 96 (2010) 233507

Quantum Transport Properties of Chemically Functionalized Long Semiconducting Carbon Nanotubes
Lopez-Bezanilla A, Blase X, Roche S
Nano Research 3 (2010) 288-295

Assessing the accuracy of Kohn-Sham conductances using the Friedel sum rule
Mera H, Kaasbjerg K, Niquet YM, Stefanucci G
Physical Review B 81 (2010) 035110

Are Kohn-Sham Conductances Accurate?
Mera H, Niquet YM
Physical Review Letters 105 (2010) 216408

Stark effect in GaN/AlN nanowire heterostructures: Influence of strain relaxation and surface states
Mojica DC, Niquet YM
Physical Review B 81 (2010) 195313

Magnetotransport in disordered graphene exposed to ozone: From weak to strong localization
Moser J, Tao H, Roche S, Alzina F, Torres CMS, Bachtold A
Physical Review B 81 (2010) 205445

Ab initio calculation of the binding energy of impurities in semiconductors: Application to Si nanowires
Niquet YM, Genovese L, Delerue C, Deutsch T
Physical Review B 81 (2010) 161301

Charged impurity scattering and mobility in gated silicon nanowires
Persson MP, Mera H, Niquet YM, Delerue C, Diarra M
Physical Review B 82 (2010) 115318

First-principles prediction of stable SiC cage structures and their synthesis pathways
Pochet P, Genovese L, Caliste D, Rousseau I, Goedecker S, Deutsch T
Physical Review B 82 (2010) 035431

Modeling graphene-based nanoelectromechanical devices
Poetschke M, Rocha CG, Foa Torres LEF, Roche S, Cuniberti G
Physical Review B 81 (2010) 193404

Edge magnetotransport fingerprints in disordered graphene nanoribbons
Poumirol JM, Cresti A, Roche S, Escoffier W, Goiran M, Wang XR, Li XL, Dai HJ, Raquet B
Physical Review B 82 (2010) 041413

Simulation, modelling and characterisation of quasi-ballistic transport in nanometer sized field effect transistors: from TCAD to atomistic simulation
Roche S, Poiroux T, Lecarval G, Barraud S, Triozon F, Persson M, Niquet YM
International Journal of Nanotechnology 7 (2010) 348-366

Strain and correlation of self-organized Ge1-xMnx nanocolumns embedded in Ge (001)
Tardif S, Favre-Nicolin V, Lancon F, Arras E, Jamet M, Barski A, Porret C, Bayle-Guillemaud P, Pochet P, Devillers T, Rovezzi M
Physical Review B 82 (2010) 104101

Structural metastability of endohedral silicon fullerenes
Willand A, Gramzow M, Ghasemi SA, Genovese L, Deutsch T, Reuter K, Goedecker S
Physical Review B 81 (2010) 201405

Atomistic modeling of electron-phonon coupling and transport properties in n-type [110] silicon nanowires
Zhang WX, Delerue C, Niquet YM, Allan G, Wang EG
Physical Review B 82 (2010) 115319