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ResearcherID: H-9752-2014
Scopus Author ID: 14819059200

Biography

Damien Caliste, born in 1979, graduated from the École Centrale of Lyon in 2002 as an engineer. He received a PhD in solid state physics three years later for his numerical study of defect diffusion in Si and SiGe. After a one-year postdoc in Belgium in the team of X. Gonze, working on ab initio developments, he was hired by the CEA Grenoble. He is ever since specialized in defect simulation for various semiconductor materials.

Activities

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Works (37)

Rocking Curve Imaging Investigation of the Long-Range Distortion Field between Parallel Dislocations with Opposite Burgers Vectors

Applied Sciences
2021-09-28 | Journal article
DOI: 10.3390/app11199054
Contributors: Thu Nhi Tran Caliste; Alexis Drouin; Damien Caliste; Carsten Detlefs; José Baruchel
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Passivation mechanism in CdTe solar cells: The hybrid role of Se

Applied Physics Letters
2021-08-09 | Journal article
DOI: 10.1063/5.0058290
Contributors: Selva Chandrasekaran Selvaraj; Sameer Gupta; Damien Caliste; Pascal Pochet
Source: check_circle
Crossref

Hole- Cr+ nanomagnet in a semiconductor quantum dot

Physical Review B
2021-07-23 | Journal article
DOI: 10.1103/PhysRevB.104.L041301
Contributors: V. Tiwari; M. Arino; S. Gupta; M. Morita; T. Inoue; D. Caliste; P. Pochet; H. Boukari; S. Kuroda; L. Besombes
Source: check_circle
Crossref

The CECAM electronic structure library and the modular software development paradigm

The Journal of Chemical Physics
2020-07-14 | Journal article
DOI: 10.1063/5.0012901
Contributors: Micael J. T. Oliveira; Nick Papior; Yann Pouillon; Volker Blum; Emilio Artacho; Damien Caliste; Fabiano Corsetti; Stefano de Gironcoli; Alin M. Elena; Alberto García et al.
Source: check_circle
Crossref

Interface identification of the solid electrolyte interphase on graphite

Carbon
2017 | Journal article
DOI: 10.1016/j.carbon.2016.10.063
EID:

2-s2.0-84994323449
Contributors: Zvereva, E.; Caliste, D.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier
grade
Preferred source (of 2)‎

A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

Computer Physics Communications
2016 | Journal article
DOI: 10.1016/j.cpc.2016.06.012
EID:

2-s2.0-84991229842
Contributors: Rangel, T.; Caliste, D.; Genovese, L.; Torrent, M.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Recent developments in the ABINIT software package

Computer Physics Communications
2016 | Journal article
DOI: 10.1016/j.cpc.2016.04.003
EID:

2-s2.0-84966713040
Contributors: Gonze, X.; Jollet, F.; Abreu Araujo, F.; Adams, D.; Amadon, B.; Applencourt, T.; Audouze, C.; Beuken, J.-M.; Bieder, J.; Bokhanchuk, A. et al.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Reproducibility in density functional theory calculations of solids

Science
2016 | Journal article
DOI: 10.1126/science.aad3000
EID:

2-s2.0-84962221807
Contributors: Lejaeghere, K.; Bihlmayer, G.; Björkman, T.; Blaha, P.; Blügel, S.; Blum, V.; Caliste, D.; Castelli, I.E.; Clark, S.J.; Dal Corso, A. et al.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Toward the III-V/Si co-integration by controlling the biatomic steps on hydrogenated Si(001)

Applied Physics Letters
2016 | Journal article
DOI: 10.1063/1.4972394
EID:

2-s2.0-85006943474
Contributors: Martin, M.; Caliste, D.; Cipro, R.; Alcotte, R.; Moeyaert, J.; David, S.; Bassani, F.; Cerba, T.; Bogumilowicz, Y.; Sanchez, E. et al.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures

Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics
2016 | Book
DOI: 10.1002/9781118670712.ch6
EID:

2-s2.0-84987736092
Contributors: Genovese, L.; Videau, B.; Caliste, D.; Méhaut, J.-F.; Goedecker, S.; Deutsch, T.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Accurate and efficient linear scaling DFT calculations with universal applicability

Physical Chemistry Chemical Physics
2015 | Journal article
DOI: 10.1039/c5cp00437c
EID:

2-s2.0-84948457530
Contributors: Mohr, S.; Ratcliff, L.E.; Genovese, L.; Caliste, D.; Boulanger, P.; Goedecker, S.; Deutsch, T.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

An atomistic vision of the Mass Action Law: Prediction of carbon/oxygen defects in silicon

Journal of Applied Physics
2015 | Journal article
DOI: 10.1063/1.4931569
EID:

2-s2.0-84942531739
Contributors: Brenet, G.; Timerkaeva, D.; Sgourou, E.N.; Londos, C.A.; Caliste, D.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Daubechies wavelets for linear scaling density functional theory

Journal of Chemical Physics
2014 | Journal article
DOI: 10.1063/1.4871876
EID:

2-s2.0-84901768563
Contributors: Mohr, S.; Ratcliff, L.E.; Boulanger, P.; Genovese, L.; Caliste, D.; Deutsch, T.; Goedecker, S.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Erratum: Lattice vacancies in silicon film exposed to external electric field (Journal of Applied Physics (2013) 114 (043713))

Journal of Applied Physics
2014 | Journal article
DOI: 10.1063/1.4884315
EID:

2-s2.0-84903125561
Contributors: Mao, Y.; Caliste, D.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Charge distribution and chemical bonding in B-O complexes in Cz-Si solar cells

Journal of Applied Physics
2013 | Journal article
DOI: 10.1063/1.4826072
EID:

2-s2.0-84886538436
Contributors: Mao, Y.; Caliste, D.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Deciphering mechanisms of enhanced-retarded oxygen diffusion in doped Si

Applied Physics Letters
2013 | Journal article
DOI: 10.1063/1.4855415
EID:

2-s2.0-84891380344
Contributors: Timerkaeva, D.; Caliste, D.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Erratum: Charge distribution and chemical bonding in B-O complexes in Cz-Si solar cells (Journal of Applied Physics (2013) 114 (153708))

Journal of Applied Physics
2013 | Journal article
DOI: 10.1063/1.4829666
EID:

2-s2.0-84888401008
Contributors: Mao, Y.; Caliste, D.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Erratum: Impact of isovalent doping on the trapping of vacancy and interstitial related defects in Si (Journal of Applied Physics (2013) 113 (113506)

Journal of Applied Physics
2013 | Journal article
DOI: 10.1063/1.4811367
EID:

2-s2.0-84880772105
Contributors: Sgourou, E.N.; Timerkaeva, D.; Londos, C.A.; Aliprantis, D.; Chroneos, A.; Caliste, D.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Impact of isovalent doping on the trapping of vacancy and interstitial related defects in Si

Journal of Applied Physics
2013 | Journal article
DOI: 10.1063/1.4795510
EID:

2-s2.0-84875750456
Contributors: Sgourou, E.N.; Timerkaeva, D.; Londos, C.A.; Aliprantis, D.; Chroneos, A.; Caliste, D.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Lattice vacancies in silicon film exposed to external electric field

Journal of Applied Physics
2013 | Journal article
DOI: 10.1063/1.4816789
EID:

2-s2.0-84882430582
Contributors: Mao, Y.; Caliste, D.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Revisiting the domain model for lithium intercalated graphite

Applied Physics Letters
2013 | Journal article
DOI: 10.1063/1.4850877
EID:

2-s2.0-84891444868
Contributors: Krishnan, S.; Brenet, G.; Machado-Charry, E.; Caliste, D.; Genovese, L.; Deutsch, T.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Crystal structure of cold compressed graphite

Physical Review Letters
2012 | Journal article
DOI: 10.1103/PhysRevLett.108.065501
EID:

2-s2.0-84856752603
Contributors: Amsler, M.; Flores-Livas, J.A.; Lehtovaara, L.; Balima, F.; Ghasemi, S.A.; MacHon, D.; Pailhès, S.; Willand, A.; Caliste, D.; Botti, S. et al.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Point defect diffusion in Si and SiGe revisited through atomistic simulations

Materials Science in Semiconductor Processing
2012 | Journal article
DOI: 10.1016/j.mssp.2012.05.011
EID:

2-s2.0-84870056185
Contributors: Pochet, P.; Caliste, D.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Low-energy boron fullerenes: Role of disorder and potential synthesis pathways

Physical Review B - Condensed Matter and Materials Physics
2011 | Journal article
DOI: 10.1103/PhysRevB.83.081403
EID:

2-s2.0-79961007538
Contributors: Pochet, P.; Genovese, L.; De, S.; Goedecker, S.; Caliste, D.; Ghasemi, S.A.; Bao, K.; Deutsch, T.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Optimized energy landscape exploration using the ab initio based activation-relaxation technique

Journal of Chemical Physics
2011 | Journal article
DOI: 10.1063/1.3609924
EID:

2-s2.0-79960916915
Contributors: MacHado-Charry, E.; Béland, L.K.; Caliste, D.; Genovese, L.; Deutsch, T.; Mousseau, N.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Phase diagram, structure, and magnetic properties of the Ge-Mn system: A first-principles study

Physical Review B - Condensed Matter and Materials Physics
2011 | Journal article
DOI: 10.1103/PhysRevB.83.174103
EID:

2-s2.0-79961125736
Contributors: Arras, E.; Caliste, D.; Deutsch, T.; Lançon, F.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Vacancy-mediated diffusion in biaxially strained Si

Applied Physics Letters
2011 | Journal article
DOI: 10.1063/1.3548547
EID:

2-s2.0-79251590774
Contributors: Caliste, D.; Rushchanskii, K.Z.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

First principles prediction of the metastability of the Ge<inf>2</inf> Mn phase and its synthesis pathways

Applied Physics Letters
2010 | Journal article
DOI: 10.1063/1.3446837
EID:

2-s2.0-77953532200
Contributors: Arras, E.; Slipukhina, I.; Torrent, M.; Caliste, D.; Deutsch, T.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

First-principles prediction of stable SiC cage structures and their synthesis pathways

Physical Review B - Condensed Matter and Materials Physics
2010 | Journal article
DOI: 10.1103/PhysRevB.82.035431
EID:

2-s2.0-77956696663
Contributors: Pochet, P.; Genovese, L.; Caliste, D.; Rousseau, I.; Goedecker, S.; Deutsch, T.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Structure of an incommensurate 90° Si grain boundary resolved with the help of a Cs-corrector for illumination

Journal of Physics: Conference Series
2010 | Journal article
DOI: 10.1088/1742-6596/209/1/012041
EID:

2-s2.0-77950497113
Contributors: Rouviere, J.L.; Lançon, F.; Rousseau, K.; Caliste, D.; Jouneau, H.; Fournel, F.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Superglide at an internal incommensurate boundary

Nano Letters
2010 | Journal article
DOI: 10.1021/nl903885p
EID:

2-s2.0-76749088517
Contributors: Lançon, F.; Ye, J.; Caliste, D.; Radetic, T.; Minor, A.M.; Dahmen, U.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

ABINIT: First-principles approach to material and nanosystem properties

Computer Physics Communications
2009 | Journal article
DOI: 10.1016/j.cpc.2009.07.007
EID:

2-s2.0-70449533121
Contributors: Gonze, X.; Amadon, B.; Anglade, P.-M.; Beuken, J.-M.; Bottin, F.; Boulanger, P.; Bruneval, F.; Caliste, D.; Caracas, R.; Côté, M. et al.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Daubechies wavelets as a basis set for density functional pseudopotential calculations

Journal of Chemical Physics
2008 | Journal article
DOI: 10.1063/1.2949547
EID:

2-s2.0-46749147988
Contributors: Genovese, L.; Neelov, A.; Goedecker, S.; Deutsch, T.; Ghasemi, S.A.; Willand, A.; Caliste, D.; Zilberberg, O.; Rayson, M.; Bergman, A. et al.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Sharing electronic structure and crystallographic data with ETSF_IO

Computer Physics Communications
2008 | Journal article
DOI: 10.1016/j.cpc.2008.05.007
EID:

2-s2.0-53749098923
Contributors: Caliste, D.; Pouillon, Y.; Verstraete, M.J.; Olevano, V.; Gonze, X.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Specification of an extensible and portable file format for electronic structure and crystallographic data

Computational Materials Science
2008 | Journal article
DOI: 10.1016/j.commatsci.2008.02.023
EID:

2-s2.0-52949122890
Contributors: Gonze, X.; Almbladh, C.-O.; Cucca, A.; Caliste, D.; Freysoldt, C.; Marques, M.A.L.; Olevano, V.; Pouillon, Y.; Verstraete, M.J.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Germanium diffusion mechanisms in silicon from first principles

Physical Review B - Condensed Matter and Materials Physics
2007 | Journal article
DOI: 10.1103/PhysRevB.75.125203
EID:

2-s2.0-33847772610
Contributors: Caliste, D.; Pochet, P.; Deutsch, T.; Lançon, F.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Vacancy-assisted diffusion in silicon: A three-temperature-regime model

Physical Review Letters
2006 | Journal article
DOI: 10.1103/PhysRevLett.97.135901
EID:

2-s2.0-33749165297
Contributors: Caliste, D.; Pochet, P.
Source: Self-asserted source
Damien Caliste via Scopus - Elsevier

Peer review (4 reviews for 4 publications/grants)

Review activity for ACS nano. (1)
Review activity for Advanced materials. (1)
Review activity for Journal of applied physics. (1)
Review activity for MRS advances. (1)
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