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Screening of transition (Y, Zr, Hf, V, Nb, Mo, and Ru) and rare-earth (La and Pr) elements as potential effective dopants for thermoelectric GeTe – an experimental and theoretical appraisal

Bhuvanesh Srinivasan , Sylvain Le Tonquesse , Alain Gellé , Cédric Bourgès , Leo Monier et al.
Journal of Materials Chemistry A, 2020, 8 (38), pp.19805-19821. ⟨10.1039/d0ta06710e⟩
Journal articles hal-02991418v1

Time-resolved X-ray diffraction in laser excited bismuth from first principles

Brice Arnaud , Alain Gellé , Yvelin Giret
6th ABINIT Developer Workshop, Apr 2013, Dinard, France
Conference papers hal-00877017v1
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Accurate evaluation of magnetic coupling between atoms with numerous open-shells : an ab-initio method

Alain Gellé , Julien Varignon , Marie-Bernadette Lepetit
EPL - Europhysics Letters, 2009, 88 (3), pp.37003
Journal articles hal-00379189v2

The role of dynamical polarization of the ligand to metal charge transfer excitations in ab initio determination of effective exchange parameters

Alain Gellé , Marketa L. Munzarová , Marie-Bernadette Lepetit , Francesc Illas
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2003, 68, pp.125103
Journal articles hal-00003048v1

Coherent phonon dynamics in laser excited bismuth from first principles

Brice Arnaud , Alain Gellé
Workshop CECAM:'System far from equilibrium: from solid states physics to warm dense matter', Jun 2014, Paris, France
Conference papers hal-01135973v1
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High Water Flux with Ions Sieving in a Desalination 2D Sub-Nanoporous Boron Nitride Material

X. Davoy , A. Gellé , Jean-Christophe Le Breton , Hervé Tabuteau , A. Soldera et al.
ACS Omega, 2018, 3 (6), pp.6305-6310. ⟨10.1021/acsomega.8b01076⟩
Journal articles hal-01834890v1
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Fast calculation of the electrostatic potential in ionic crystals by direct summation method

Alain Gellé , Marie-Bernadette Lepetit
Journal of Chemical Physics, 2008, 128, pp.244716. ⟨10.1063/1.2931458⟩
Journal articles hal-00188762v2
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Possible Mechanism for Hole Conductivity in Cu–As–Te Thermoelectric Glasses: A XANES and EXAFS Study

Bhuvanesh Srinivasan , Shuo Cui , Carmelo Prestipino , Alain Gellé , Catherine Boussard-Plédel et al.
Journal of Physical Chemistry C, 2017, 121 (26), pp.14045-14050. ⟨10.1021/acs.jpcc.7b04555⟩
Journal articles hal-01613090v1

Influence of the incommensurability in $Sr_{14-x}Ca_xCu_{24}O_{41}$ family compounds

Alain Gellé , Marie-Bernadette Lepetit
Physical Review Letters, 2004, 92, pp.236402
Journal articles hal-00003046v1
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Realizing a stable high thermoelectric zT ∼ 2 over a broad temperature range in Ge 1−x−y Ga x Sb y Te via band engineering and hybrid flash-SPS processing

Bhuvanesh Srinivasan , Alain Gellé , Francesco Gucci , Catherine Boussard-Plédel , Bruno Fontaine et al.
Inorganic Chemistry Frontiers, 2019, 6 (1), pp.63-73. ⟨10.1039/C8QI00703A⟩
Journal articles hal-01952889v1

Effective valence-bond theory for strongly correlated systems

Marie-Bernadette Lepetit , Alain Gellé
Computational and Theoretical Chemistry, 2017, Understanding Chemistry and Biochemistry Using Computational Valence Bond Theory, 1116, pp.59-63. ⟨10.1016/j.comptc.2017.01.006⟩
Journal articles hal-01580452v1

Generation of coherent phonons in photoexcited bismuth

Brice Arnaud , Alain Gellé , Yvelin Giret
Journées Matière Condensée 2012, Aug 2012, Montpellier, France
Conference papers hal-01136152v1

An ab initio study of magneto-electric coupling of YMnO3

J. Varignon , S. Petit , A. Gellé , M. B. Lepetit
Journal of Physics: Condensed Matter, 2013, 25 (49), pp.496004. ⟨10.1088/0953-8984/25/49/496004⟩
Journal articles hal-01073226v1
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Detrimental Effects of Doping Al and Ba on the Thermoelectric Performance of GeTe

Bhuvanesh Srinivasan , Alain Gellé , Jean-François Halet , Catherine Boussard-Plédel , Bruno Bureau et al.
Materials, 2018, 11 (11), pp.2237. ⟨10.3390/ma11112237⟩
Journal articles hal-01926269v1

De la dynamique adiabatique d'un piston aux mécanismes de génération de phonons cohérents dans le bismuth photoexcité

Brice Arnaud , Y. Giret , Alain Gellé
GDR CoDFT, Jun 2011, Obernai, France
Conference papers hal-01136146v1

Entropy Driven Atomic Motion in Laser-Excited Bismuth

Y. Giret , Alain Gellé , Brice Arnaud
Physical Review Letters, 2011, 106 (15), pp.155503. ⟨10.1103/PHYSREVLETT.106.155503⟩
Journal articles hal-00711987v1
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Influence of the structural modulations and the Chain-ladder interaction in the $Sr_{14-x}Ca_{x}Cu_{24}O_{41}$ compounds.

Alain Gellé , Marie-Bernadette Lepetit
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2006, 74, pp.235115
Journal articles hal-00003226v4
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Electronic structure of the $Sr_{0.4}Ca_{13.6}Cu_{24}O_{41}$ incommensurate compound

Alain Gellé , Marie-Bernadette Lepetit
The European Physical Journal B: Condensed Matter and Complex Systems, 2005, 43, pp.29
Journal articles hal-00003025v2
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Charge order in the incommensurate compounds $Sr_{14-x}Ca_xCu_{24}O_{41}$

Marie-Bernadette Lepetit , Alain Gellé
Physica B: Condensed Matter, 2005, 359-361, pp.1258
Journal articles hal-00004149v1
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$Sr_{14}Cu_{24}O_{41}$: a complete model for the chain sub-system

Alain Gellé , Marie-Bernadette Lepetit
The European Physical Journal B: Condensed Matter and Complex Systems, 2005, 46, pp.489
Journal articles hal-00003024v3
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Étude ab initio de la structure électronique des composés d'oxyde de cuivre incommensurables Sr(14-x)Ca(x)Cu(24)O(41).

Alain Gellé
Matière Condensée [cond-mat]. Université Paul Sabatier - Toulouse III, 2004. Français. ⟨NNT : ⟩
Theses tel-00124312v1

Entropy Driven Atomic Motion in Laser-Excited Bismuth

Brice Arnaud , Alain Gellé , Y. Giret
ICAMM 2012, Jun 2012, Nantes, France
Conference papers hal-00936029v1

Quelques aspects du role des assolements et des pratiques culturales sur les fluctuations de populations de pucerons des cereales en region oceaniques.

C.A. Dedryver , J.P. Di Pietro , A. Gellé , J.S. Pierre , T. Sandré et al.
Les rotations cerealieres intensives. Dix annees d'etudes concertees INRA-ONIC-ITCF : 1973-1983., INRA, 1986
Book sections hal-02854230v1
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Enhanced thermoelectric performance through crystal field engineering in transition metal–doped GeTe

Jing Shuai , Xiaojian Tan , Quansheng Guo , Jingtao Xu , A. Gellé et al.
Materials Today Physics, 2019, 9, pp.100094. ⟨10.1016/j.mtphys.2019.100094⟩
Journal articles hal-02181617v1
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A 2D quantum antiferromagnet with a four-fold degenerate valence-bond-solid ground state

Alain Gellé , Andreas Läuchli , Brijesh Kumar , Frédéric Mila
Preprints, Working Papers, ... hal-00141909v1

Environment effects on effective magnetic exchange integrals and local spectroscopy of extended strongly correlated systems

Marie-Bernadette Lepetit , Nicolas Suaud , Alain Gellé , Vincent Robert
Journal of Chemical Physics, 2003, 118, pp.3966-73. ⟨10.1063/1.1540620⟩
Journal articles hal-00003047v1