Publicaties
2025
Wetenschappelijke publicaties
Verstraete, M. J., Abreu, J., Allemand, G. E., Amadon, B., Antonius, G., Azizi, M., Baguet, L., Barat, C., Bastogne, L., Béjaud, R., Beuken, J. M., Bieder, J., Blanchet, A., Bottin, F., Bouchet, J., Bouquiaux, J., Bousquet, E., Boust, J., Brieuc, F., ... Zwanziger, J. (2025). Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials. Journal of Chemical Physics, 163(16), Article 164126. [DOI]
Grubisic Cabo, A., Soriano, D., Guimaraes, M., Afanasiev, D., Garcia, J. H., Aguilera, I., Ali, M. N., Bhattacharyya, S., Blanter, Y. M., Bosma, R., Cheng, Z., Dan, Z., Dash, S. P., Medina Dueñas, J., Gibertini, M., Grytsiuk, S., Houmes, M., Isaeva, A., Knekna, C., ... Soriano, D. (2025). Roadmap on Quantum Magnetic Materials. 2D Materials, 12(3), Article 031501. [DOI] [Portal]
2024
Wetenschappelijke publicaties
Knoop, F., Shulumba, N., Castellano, A., Batista, J. P. A., Farris, R., Verstraete, M. J., Heine, M., Broido, D., Kim, D. S., Klarbring, J., Abrikosov, I. A., Simak, S. I., & Hellman, O. (2024). TDEP: Temperature Dependent Effective Potentials. The Journal of Open Source Software, 9(94), Article 6150. [DOI] [Portal]
Castellano, A., Alhada-Lahbabi, K., Arregi, J. A., Uhlíř, V., Perrin, B., Gourdon, C., Fournier, D., Verstraete, M. J., & Thevenard, L. (2024). Magnetic phase dependency of the thermal conductivity of FeRh from thermoreflectance experiments and numerical simulations. Physical Review Materials, 8(8), Article 084411. [DOI] [Portal]
Ourdani, D., Castellano, A., Vythelingum, A. K., Arregi, J. A., Uhlir, V., Perrin, B., Belmeguenai, M., Roussigne, Y., Gourdon, C., Verstraete, M. J., & Thevenard, L. (2024). Experimental determination of the temperature- and phase-dependent elastic constants of FeRh. Physical Review B, 110(1), 1-10. Article 014427. [DOI] [Portal]
Reho, R., Botello-Mendez, A. R., Sangalli, D., Verstraete, M. J., & Zanolli, Z. (2024). Excitonic response in transition metal dichalcogenide heterostructures from first principles: Impact of stacking, twisting, and interlayer distance. Physical Review B, 110(3), 1-15. Article 035118. [DOI] [Portal]
Canetta, A., Volosheniuk, S., Satheesh, S., Alvarinhas Batista, J. P., Castellano, A., Conte, R., Chica, D. G., Watanabe, K., Taniguchi, T., Roy, X., van der Zant, H. S. J., Burghard, M., Verstraete, M. J., & Gehring, P. (2024). Impact of Spin-Entropy on the Thermoelectric Properties of a 2D Magnet. Nano Letters, 24(22), 6513-6520. [DOI] [Portal]
Kapeghian, J., Amoroso, D., Occhialini, C. A., Martins, L. G. P., Song, Q., Smith, J. S., Sanchez, J. J., Kong, J., Comin, R., Barone, P., Dupé, B., Verstraete, M. J., & Botana, A. S. (2024). Effects of pressure on the electronic and magnetic properties of bulk NiI2. Physical Review B, 109(1), Article 014403. [DOI] [Repository]
Farris, R., Hellman, O., Zanolli, Z., Saleta Reig, D., Varghese, S., Ordejón, P., Tielrooij, K. J., & Verstraete, M. J. (2024). Microscopic understanding of the in-plane thermal transport properties of 2H transition metal dichalcogenides. Physical Review B, 109(12), 1-14. Article 125422. [DOI] [Repository]
2023
Wetenschappelijke publicaties
Amoroso, D., Dupé, B., & Verstraete, M. J. (2023). Unraveling the role of Sm 4f electrons in the magnetism of SmFeO3. Physical Review B, 107(10), Article 104427. [DOI]
Ma, X., Di Gennaro, M., Giantomassi, M., Verstraete, M. J., & Xu, B. (2023). Ab initio calculation of thermoelectric properties in 3d ferromagnets based on spin-dependent electron-phonon coupling. New Journal of Physics, 25(4), Article 043022. [DOI]
Pallecchi, I., Caglieris, F., Ceccardi, M., Manca, N., Marré, D., Repetto, L., Schott, M., Bilc, D. I., Chaitoglou, S., Dimoulas, A., & Verstraete, M. J. (2023). Investigation and field effect tuning of thermoelectric properties of SnSe2 flakes. Physical Review Materials, 7(5), Article 054004. [DOI]
Castillo, I., Sohier, T., Paillet, M., Cakiroglu, D., Consejo, C., Wen, C., Wasem Klein, F., Zhao, M. Q., Ouerghi, A., Contreras, S., Johnson, A. T. C., Verstraete, M. J., Jouault, B., & Nanot, S. (2023). Metal-insulator crossover in monolayer MoS2. Nanotechnology, 34(33), Article 335202. [DOI]
Meyer, S., Xu, B., Verstraete, M. J., Bellaiche, L., & Dupé, B. (2023). Spin-current driven Dzyaloshinskii-Moriya interaction in multiferroic BiFeO3 from first principles. Physical Review B, 108(2), Article 024403. [DOI]
Castellano, A., Batista, J. P. A., & Verstraete, M. J. (2023). Mode-coupling theory of lattice dynamics for classical and quantum crystals. Journal of Chemical Physics, 159(23), Article 234501. [DOI]
2022
Wetenschappelijke publicaties
Guster, B., Melo, P., Martin, B. A. A., Brousseau-Couture, V., De Abreu, J. C., Miglio, A., Giantomassi, M., Côté, M., Frost, J. M., Verstraete, M. J., & Gonze, X. (2022). Erratum: Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands (Physical Review B (2021) 104 (235123) DOI: 10.1103/PhysRevB.104.235123). Physical Review B, 105(11), Article 119902. [DOI]
Abreu, J. C. D., Nery, J. P., Giantomassi, M., Gonze, X., & Verstraete, M. J. (2022). Spectroscopic signatures of nonpolarons: the case of diamond. Physical Chemistry Chemical Physics. [DOI]
Chirita, A., Markevich, A., Tripathi, M., Pike, N. A., Verstraete, M. J., Kotakoski, J., & Susi, T. (2022). Three-dimensional ab initio description of vibration-assisted electron knock-on displacements in graphene. Physical Review B, 105(23), Article 235419. [DOI]
Mougel, L., Buhl, P. M., Li, Q., Müller, A., Yang, H. H., Verstraete, M. J., Simon, P., Dupé, B., & Wulfhekel, W. (2022). Strong effect of crystal structure on the proximity effect between a superconductor and monolayer of cobalt. Applied Physics Letters, 121(23), Article 231605. [DOI]
Libbi, F., De Melo, P. M. M. C., Zanolli, Z., Verstraete, M. J., & Marzari, N. (2022). Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory. Physical Review Letters, 128(16), Article 167401. [DOI] [Repository]
2021
Wetenschappelijke publicaties
Lang, L., Payne, A., Valencia-Jaime, I., Verstraete, M. J., Bautista-Hernández, A., & Romero, A. H. (2021). Assessing Nickel Titanium Binary Systems Using Structural Search Methods and Ab Initio Calculations. Journal of Physical Chemistry C, 125(2), 1578-1591. [DOI]
Dovale-Farelo, V., Tavadze, P., Verstraete, M. J., Bautista-Hernández, A., & Romero, A. H. (2021). Exploring the elastic and electronic properties of chromium molybdenum diboride alloys. Journal of Alloys and Compounds, 866, Article 158885. [DOI]
He, X., Helbig, N., Verstraete, M. J., & Bousquet, E. (2021). TB2J: A python package for computing magnetic interaction parameters. Computer Physics Communications, 264, Article 107938. [DOI]
Sohier, T., Gibertini, M., & Verstraete, M. J. (2021). Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors. Physical Review Materials, 5(2), Article 024004. [DOI]
Wang, Y., Sohier, T., Watanabe, K., Taniguchi, T., Verstraete, M. J., & Tutuc, E. (2021). Electron mobility in monolayer WS2encapsulated in hexagonal boron-nitride. Applied Physics Letters, 118(10), Article 0039766. [DOI]
Rattanachata, A., Nicolaï, L. C., Martins, H. P., Conti, G., Verstraete, M. J., Gehlmann, M., Ueda, S., Kobayashi, K., Vishik, I., Schneider, C. M., Fadley, C. S., Gray, A. X., Minár, J., & Nemšák, S. (2021). Bulk electronic structure of lanthanum hexaboride (La B6) by hard x-ray angle-resolved photoelectron spectroscopy. Physical Review Materials, 5(5), Article 055002. [DOI]
Pike, N. A., Dewandre, A., Chaltin, F., Garcia Gonzalez, L., Pillitteri, S., Ratz, T., & Verstraete, M. J. (2021). Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures. Physical Review B, 103(23), Article 235307. [DOI]
Xu, B., Meyer, S., Verstraete, M. J., Bellaiche, L., & Dupé, B. (2021). First-principles study of spin spirals in the multiferroic BiFeO3. Physical Review B, 103(21), Article 214423. [DOI]
Pogna, E. A. A., Jia, X., Principi, A., Block, A., Banszerus, L., Zhang, J., Liu, X., Sohier, T., Forti, S., Soundarapandian, K., Terrés, B., Mehew, J. D., Trovatello, C., Coletti, C., Koppens, F. H. L., Bonn, M., Wang, H. I., Van Hulst, N., Verstraete, M. J., ... Tielrooij, K. J. (2021). Hot-Carrier Cooling in High-Quality Graphene Is Intrinsically Limited by Optical Phonons. ACS Nano, 15(7), 11285-11295. [DOI]
Zhang, R., Marrazzo, A., Verstraete, M. J., Marzari, N., & Sohier, T. D. P. (2021). Gate Control of Spin-Layer-Locking FETs and Application to Monolayer LuIO. Nano Letters, 21(18), 7631-7636. [DOI]
Bilc, D. I., Benea, D., Pop, V., Ghosez, P., & Verstraete, M. J. (2021). Electronic and Thermoelectric Properties of Transition-Metal Dichalcogenides. Journal of Physical Chemistry C, 125(49), 27084-27097. [DOI]
Guster, B., Melo, P., Martin, B. A. A., Brousseau-Couture, V., de Abreu, J. C., Miglio, A., Giantomassi, M., Côté, M., Frost, J. M., Verstraete, M. J., & Gonze, X. (2021). Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands. Physical Review B, 104(23), Article 235123. [DOI]
2020
Wetenschappelijke publicaties
Gonze, X., Amadon, B., Antonius, G., Arnardi, F., Baguet, L., Beuken, J. M., Bieder, J., Bottin, F., Bouchet, J., Bousquet, E., Brouwer, N., Bruneval, F., Brunin, G., Cavignac, T., Charraud, J. B., Chen, W., Côté, M., Cottenier, S., Denier, J., ... Zwanziger, J. W. (2020). The ABINIT project: Impact, environment and recent developments. Computer Physics Communications, 248, Article 107042. [DOI]
Romero, A. H., Allan, D. C., Amadon, B., Antonius, G., Applencourt, T., Baguet, L., Bieder, J., Bottin, F., Bouchet, J., Bousquet, E., Bruneval, F., Brunin, G., Caliste, D., Côté, M., Denier, J., Dreyer, C., Ghosez, P., Giantomassi, M., Gillet, Y., ... Gonze, X. (2020). ABINIT: Overview and focus on selected capabilities. Journal of Chemical Physics, 152(12), Article 124102. [DOI]
Wingert, J., Singer, A., Patel, S. K. K., Kukreja, R., Verstraete, M. J., Romero, A. H., Uhlíř, V., Festersen, S., Zhu, D., Glownia, J. M., Lemke, H. T., Nelson, S., Kozina, M., Rossnagel, K., Murphy, B. M., Magnussen, O. M., Fullerton, E. E., & Shpyrko, O. G. (2020). Direct time-domain determination of electron-phonon coupling strengths in chromium. Physical Review B, 102(4), Article 041101. [DOI]
Brunin, G., Miranda, H. P. C., Giantomassi, M., Royo, M., Stengel, M., Verstraete, M. J., Gonze, X., Rignanese, G. M., & Hautier, G. (2020). Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids. Physical Review Letters, 125(13), Article 136601. [DOI]
Brunin, G., Miranda, H. P. C., Giantomassi, M., Royo, M., Stengel, M., Verstraete, M. J., Gonze, X., Rignanese, G. M., & Hautier, G. (2020). Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles. Physical Review B, 102(9), Article 094308. [DOI]
Xu, B., Di Gennaro, M., & Verstraete, M. J. (2020). Thermoelectric properties of elemental metals from first-principles electron-phonon coupling. Physical Review B, 102(15), Article 155128. [DOI]
Champagne, A., Battaglia, J. L., Ouisse, T., Ricci, F., Kusiak, A., Pradere, C., Natu, V., Dewandre, A., Verstraete, M. J., Barsoum, M. W., & Charlier, J. C. (2020). Heat Capacity and Anisotropic Thermal Conductivity in Cr2AlC Single Crystals at High Temperature. Journal of Physical Chemistry C, 124(43), 24017-24028. [DOI]
Benedek, G., Bernasconi, M., Campi, D., Toennies, J. P., & Verstraete, M. J. (2020). Surface phonons: Theoretical methods and results. In Springer Handbooks (pp. 737-782). (Springer Handbooks). Springer. [DOI]
2019
Wetenschappelijke publicaties
Minelli, A., Souliou, S. M., Nguyen-Thanh, T., Romero, A. H., Serrano, J., Hernandez, W. I., Verstraete, M. J., Dmitriev, V., & Bosak, A. (2019). Lattice dynamics and phase stability of rhombohedral antimony under high pressure. Physical Review B, 100(10), Article 104305. [DOI]
Marsusi, F., Drummond, N. D., & Verstraete, M. J. (2019). The physics of single-side fluorination of graphene: DFT and DFT + U studies. Carbon, 144, 615-627. [DOI]
Ricci, F., Prokhorenko, S., Torrent, M., Verstraete, M. J., & Bousquet, E. (2019). Density functional perturbation theory within noncollinear magnetism. Physical Review B, 99(18), Article 184404. [DOI]
Lemal, S., Ricci, F., Bilc, D. I., Verstraete, M. J., & Ghosez, P. (2019). Magnetic instabilities in doped Fe2YZ full-Heusler thermoelectric compounds. Physical Review B, 100(16), Article 161201. [DOI]
Pike, N. A., Dewandre, A., Van Troeye, B., Gonze, X., & Verstraete, M. J. (2019). Vibrational and dielectric properties of monolayer transition metal dichalcogenides. Physical Review Materials, 3(7), Article 074009. [DOI]
Ersfeld, M., Volmer, F., De Melo, P. M. M. C., De Winter, R., Heithoff, M., Zanolli, Z., Stampfer, C., Verstraete, M. J., & Beschoten, B. (2019). Spin States Protected from Intrinsic Electron-Phonon Coupling Reaching 100 ns Lifetime at Room Temperature in MoSe2. Nano Letters, 19(6), 4083-4090. [DOI]
2018
Wetenschappelijke publicaties
van Setten, M. J., Giantomassi, M., Bousquet, E., Verstraete, M. J., Hamann, D. R., Gonze, X., & Rignanese, G. M. (2018). The PSEUDODOJO: Training and grading a 85 element optimized norm-conserving pseudopotential table. Computer Physics Communications, 226, 39-54. [DOI]
García, A., Verstraete, M. J., Pouillon, Y., & Junquera, J. (2018). The PSML format and library for norm-conserving pseudopotential data curation and interoperability. Computer Physics Communications, 227, 51-71. [DOI]
Madsen, G. K. H., Carrete, J., & Verstraete, M. J. (2018). BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients. Computer Physics Communications, 231, 140-145. [DOI]
Di Gennaro, M., Miranda, A. L., Ostler, T. A., Romero, A. H., & Verstraete, M. J. (2018). Competition of lattice and spin excitations in the temperature dependence of spin-wave properties. Physical Review B, 97(21), Article 214417. [DOI]
Tripathi, M., Mittelberger, A., Pike, N. A., Mangler, C., Meyer, J. C., Verstraete, M. J., Kotakoski, J., & Susi, T. (2018). Electron-Beam Manipulation of Silicon Dopants in Graphene. Nano Letters, 18(8), 5319-5323. [DOI]
Romero, A. H., & Verstraete, M. J. (2018). From one to three, exploring the rungs of Jacob’s ladder in magnetic alloys. European Physical Journal B, 91(8), Article 193. [DOI]
Pike, N. A., Dewandre, A., Van Troeye, B., Gonze, X., & Verstraete, M. J. (2018). Vibrational and dielectric properties of the bulk transition metal dichalcogenides. Physical Review Materials, 2(6), Article 063608. [DOI]
2017
Wetenschappelijke publicaties
Poncé, S., Gillet, Y., Janssen, J. L., Marini, A., Verstraete, M., & Gonze, X. (2017). Erratum: “Temperature dependence of the electronic structure of semiconductors and insulators” [J. Chem. Phys. 143, 102813 (2015)]. The Journal of chemical physics, 146(9). [DOI]
Pike, N. A., Van Troeye, B., Dewandre, A., Petretto, G., Gonze, X., Rignanese, G. M., & Verstraete, M. J. (2017). Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides. Physical Review B, 95(20), Article 201106. [DOI]
D'Avino, G., Souto, M., Masino, M., Fischer, J. K. H., Ratera, I., Giovannetti, G., Verstraete, M. J., Painelli, A., Lunkenheimer, P., Veciana, J., & Girlando, A. (2017). Conflicting evidence for ferroelectricity. Nature, 547(7662), E9-E10. [DOI]
2016
Wetenschappelijke publicaties
Gonze, X., Jollet, F., Abreu Araujo, F., Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, J. M., Bieder, J., Bokhanchuk, A., Bousquet, E., Bruneval, F., Caliste, D., Côté, M., Dahm, F., Da Pieve, F., Delaveau, M., Di Gennaro, M., Dorado, B., ... Zwanziger, J. W. (2016). Recent developments in the ABINIT software package. Computer Physics Communications, 205, 106-131. [DOI]
Tao, Q., Loret, B., Xu, B., Yang, X., Rischau, C. W., Lin, X., Fauqué, B., Verstraete, M. J., & Behnia, K. (2016). Nonmonotonic anisotropy in charge conduction induced by antiferrodistortive transition in metallic SrTiO3. Physical Review B, 94(3), Article 035111. [DOI]
Correa, A., Xu, B., Verstraete, M. J., & Vitali, L. (2016). Strain-induced effects in the electronic and spin properties of a monolayer of ferromagnetic GdAg2. Nanoscale, 8(45), 19148-19153. [DOI]
Miao, N., Xu, B., Bristowe, N. C., Bilc, D. I., Verstraete, M. J., & Ghosez, P. (2016). First-principles study of the thermoelectric properties of SrRuO3. Journal of Physical Chemistry C, 120(17), 9112-9121. [DOI]
Ormaza, M., Fernández, L., Ilyn, M., Magana, A., Xu, B., Verstraete, M. J., Gastaldo, M., Valbuena, M. A., Gargiani, P., Mugarza, A., Ayuela, A., Vitali, L., Blanco-Rey, M., Schiller, F., & Ortega, J. E. (2016). High Temperature Ferromagnetism in a GdAg2 Monolayer. Nano Letters, 16(7), 4230-4235. [DOI]
Dewandre, A., Hellman, O., Bhattacharya, S., Romero, A. H., Madsen, G. K. H., & Verstraete, M. J. (2016). Two-Step Phase Transition in SnSe and the Origins of its High Power Factor from First Principles. Physical Review Letters, 117(27), Article 276601. [DOI]
2015
Wetenschappelijke publicaties
Oliveira, M. J. T., Mignolet, B., Kus, T., Papadopoulos, T. A., Remacle, F., & Verstraete, M. J. (2015). Computational benchmarking for ultrafast electron dynamics: Wave function methods vs density functional theory. Journal of Chemical Theory and Computation, 11(5), 2221-2233. [DOI]
Andrade, X., Strubbe, D., De Giovannini, U., Larsen, A. H., Oliveira, M. J. T., Alberdi-Rodriguez, J., Varas, A., Theophilou, I., Helbig, N., Verstraete, M. J., Stella, L., Nogueira, F., Aspuru-Guzik, A., Castro, A., Marques, M. A. L., & Rubio, A. (2015). Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems. Physical Chemistry Chemical Physics, 17(47), 31371-31396. [DOI]
Romero, A. H., Gross, E. K. U., Verstraete, M. J., & Hellman, O. (2015). Thermal conductivity in PbTe from first principles. Physical Review B - Condensed Matter and Materials Physics, 91(21), Article 214310. [DOI]
Simbeck, A. J., Lanzillo, N., Kharche, N., Verstraete, M. J., & Nayak, S. K. (2015). Erratum: Correction to Aluminum Conducts Better than Copper at the Atomic Scale: A First-Principles Study of Metallic Atomic Wires (ACS Nano (2012) 6 (10449-10455 ) DOI: 10.1021/nn303950b). ACS Nano, 9(6), 6635. [DOI]
Poncé, S., Gillet, Y., Laflamme Janssen, J., Marini, A., Verstraete, M., & Gonze, X. (2015). Temperature dependence of the electronic structure of semiconductors and insulators. Journal of Chemical Physics, 143(10), Article 102813. [DOI]
Lemal, S., Nguyen, N., De Boor, J., Ghosez, P., Varignon, J., Klobes, B., Hermann, R. P., & Verstraete, M. J. (2015). Thermoelectric properties of the unfilled skutterudite FeSb3 from first principles and Seebeck local probes. Physical Review B - Condensed Matter and Materials Physics, 92(20), Article 205204. [DOI]
2014
Wetenschappelijke publicaties
Miao, N., Bristowe, N. C., Xu, B., Verstraete, M. J., & Ghosez, P. (2014). First-principles study of the lattice dynamical properties of strontium ruthenate. Journal of Physics Condensed Matter, 26(3), Article 035401. [DOI]
Xu, B., & Verstraete, M. J. (2014). First principles explanation of the positive seebeck coefficient of lithium. Physical Review Letters, 112(19), Article 196603. [DOI]
Miranda, A. L., Xu, B., Hellman, O., Romero, A. H., & Verstraete, M. J. (2014). Ab initio calculation of the thermal conductivity of indium antimonide. Semiconductor Science and Technology, 29(12), Article 124002. [DOI]
Story, S. M., Kas, J. J., Vila, F. D., Verstraete, M. J., & Rehr, J. J. (2014). Cumulant expansion for phonon contributions to the electron spectral function. Physical Review B - Condensed Matter and Materials Physics, 90(19), Article 195135. [DOI]
D'Avino, G., & Verstraete, M. J. (2014). Are hydrogen-bonded charge transfer crystals room temperature ferroelectrics? Physical Review Letters, 113(23), Article 237602. [DOI]
Ibarra-Hernández, W., Verstraete, M. J., & Raty, J. Y. (2014). Effect of hydrostatic pressure on the thermoelectric properties of Bi2 Te3. Physical Review B - Condensed Matter and Materials Physics, 90(24), Article 245204. [DOI]
2013
Wetenschappelijke publicaties
Verstraete, M. J. (2013). Ab initio calculation of spin-dependent electron-phonon coupling in iron and cobalt. Journal of Physics Condensed Matter, 25(13), Article 136001. [DOI]
Xu, B., & Verstraete, M. J. (2013). First-principles study of transport properties in Os and OsSi. Physical Review B - Condensed Matter and Materials Physics, 87(13), Article 134302. [DOI]
Di Gennaro, M., Saha, S. K., & Verstraete, M. J. (2013). Role of dynamical instability in the Ab initio phase diagram of calcium. Physical Review Letters, 111(2), Article 025503. [DOI]
Delugas, P., Filippetti, A., Verstraete, M. J., Pallecchi, I., Marré, D., & Fiorentini, V. (2013). Doping-induced dimensional crossover and thermopower burst in Nb-doped SrTiO3 superlattices. Physical Review B - Condensed Matter and Materials Physics, 88(4), Article 045310. [DOI]
Ormaza, M., Fernández, L., Lafuente, S., Corso, M., Schiller, F., Xu, B., Diakhate, M., Verstraete, M. J., & Ortega, J. E. (2013). LaAu2 and CeAu2 surface intermetallic compounds grown by high-temperature deposition on Au(111). Physical Review B - Condensed Matter and Materials Physics, 88(12), Article 125405. [DOI]
Gomi, H., Ohta, K., Hirose, K., Labrosse, S., Caracas, R., Verstraete, M. J., & Hernlund, J. W. (2013). The high conductivity of iron and thermal evolution of the Earth's core. Physics of the Earth and Planetary Interiors, 224, 88-103. [DOI]
2012
Wetenschappelijke publicaties
Dash, L. K., Ness, H., Verstraete, M. J., & Godby, R. W. (2012). Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions. Journal of Chemical Physics, 136(6), Article 064708. [DOI]
Filippetti, A., Delugas, P., Verstraete, M. J., Pallecchi, I., Gadaleta, A., Marré, D., Li, D. F., Gariglio, S., & Fiorentini, V. (2012). Thermopower in oxide heterostructures: The importance of being multiple-band conductors. Physical Review B - Condensed Matter and Materials Physics, 86(19), Article 195301. [DOI]
Simbeck, A. J., Lanzillo, N., Kharche, N., Verstraete, M. J., & Nayak, S. K. (2012). Aluminum conducts better than copper at the atomic scale: A first-principles study of metallic atomic wires. ACS Nano, 6(12), 10449-10455. [DOI]
Gonze, X., Verstraete, M., Audouze, C., Torrent, M., & Jollet, F. (2012). Implementation of density-functional perturbation theory within ABINIT: Projector augmented-waves and spin-orbit. In International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 (pp. 944-947). (AIP Conference Proceedings; Vol. 1504). [DOI]
2011
Wetenschappelijke publicaties
Boulet, P., Verstraete, M. J., Crocombette, J. P., Briki, M., & Record, M. C. (2011). Electronic properties of the Mg2Si thermoelectric material investigated by linear-response density-functional theory. Computational Materials Science, 50(3), 847-851. [DOI]
Helbig, N., Fuks, J. I., Casula, M., Verstraete, M. J., Marques, M. A. L., Tokatly, I. V., & Rubio, A. (2011). Density functional theory beyond the linear regime: Validating an adiabatic local density approximation. Physical Review A - Atomic, Molecular, and Optical Physics, 83(3), Article 032503. [DOI]
Romero, A. H., & Verstraete, M. J. (2011). A theoretical approach to iron-based superconductors. Annalen der Physik (Leipzig), 523(7), 580-581. [DOI]
Diakhate, M. S., Hermann, R. P., Möchel, A., Sergueev, I., Søndergaard, M., Christensen, M., & Verstraete, M. J. (2011). Thermodynamic, thermoelectric, and magnetic properties of FeSb2: A combined first-principles and experimental study. Physical Review B - Condensed Matter and Materials Physics, 84(12), Article 125210. [DOI]
2010
Wetenschappelijke publicaties
Verstraete, M. J. (2010). Phases of polonium via density functional theory. Physical Review Letters, 104(3), Article 035501. [DOI]
Corso, M., Verstraete, M. J., Schiller, F., Ormaza, M., Fernández, L., Greber, T., Torrent, M., Rubio, A., & Ortega, J. E. (2010). Rare-earth surface alloying: A new phase for GdAu2. Physical Review Letters, 105(1), Article 016101. [DOI]
2009
Wetenschappelijke publicaties
Verstraete, M. J., Bokes, P., & Godby, R. W. (2009). First-principles conductance of nanoscale junctions from the polarizability of finite systems. Journal of Chemical Physics, 130(12), Article 124715. [DOI]
Dumont, J. A., Sporken, R., Verstraete, M. J., Ghijsen, J., & Gonze, X. (2009). Demixing processes in AgPd superlattices. Journal of Physics Condensed Matter, 21(31), Article 315002. [DOI]
Gonze, X., Amadon, B., Anglade, P. M., Beuken, J. M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., Deutsch, T., Genovese, L., Ghosez, P., Giantomassi, M., Goedecker, S., Hamann, D. R., Hermet, P., Jollet, F., Jomard, G., ... Zwanziger, J. W. (2009). ABINIT: First-principles approach to material and nanosystem properties. Computer Physics Communications, 180(12), 2582-2615. [DOI]
2008
Wetenschappelijke publicaties
Verstraete, M. (2008). First-principles computation of the electronic and dynamical properties of solids and nanostructures with ABINIT. Journal of Physics Condensed Matter, 20(6), Article 064212. [DOI]
Verstraete, M. J., Torrent, M., Jollet, F., Zérah, G., & Gonze, X. (2008). Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead. Physical Review B - Condensed Matter and Materials Physics, 78(4), Article 045119. [DOI]
Gonze, X., Almbladh, C. O., Cucca, A., Caliste, D., Freysoldt, C., Marques, M. A. L., Olevano, V., Pouillon, Y., & Verstraete, M. J. (2008). Specification of an extensible and portable file format for electronic structure and crystallographic data. Computational Materials Science, 43(4), 1056-1065. [DOI]
Caliste, D., Pouillon, Y., Verstraete, M. J., Olevano, V., & Gonze, X. (2008). Sharing electronic structure and crystallographic data with ETSF_IO. Computer Physics Communications, 179(10), 748-758. [DOI]
2006
Wetenschappelijke publicaties
Solomko, V., Verstraete, M., Delcorte, A., Garrison, B. J., Gonze, X., & Bertrand, P. (2006). Modeling the dissociation and ionization of a sputtered organic molecule. Applied Surface Science, 252(19), 6459-6462. [DOI]
Verstraete, M. J., & Gonze, X. (2006). Phonon band structure and electron-phonon interactions in metallic nanowires. Physical Review B - Condensed Matter and Materials Physics, 74(15), Article 153408. [DOI]
2005
Wetenschappelijke publicaties
Gonze, X., Rignanese, G. M., Verstraete, M., Beuken, J. M., Pouillon, Y., Caracas, R., Jollet, F., Torrent, M., Zerah, G., Mikami, M., Ghosez, P., Veithen, M., Raty, J. Y., Olevano, V., Bruneval, F., Reining, L., Godby, R., Onida, G., Hamann, D. R., & Allan, D. C. (2005). A brief introduction to the ABINIT software package. Zeitschrift fur Kristallographie, 220(5-6), 558-562. [DOI]
Verstraete, M. J., & Charlier, J. C. (2005). Why is iridium the best substrate for single crystal diamond growth? Applied Physics Letters, 86(19), 1-3. Article 191917. [DOI]
Ferro, R., Rodriguez, J. A., Verstraete, M., Solomko, V., & Bertrand, P. (2005). Ab-initio density functional study of defect-free and defective CdO. Physica Status Solidi C: Conferences, 2(10), 3548-3551. [DOI]
Wiame, F., Dumont, J. A., Sporken, R., Verstraete, M., & Gonze, X. (2005). Atomic structure of the Te/Si(100) (2x1) surface. Physical Review B - Condensed Matter and Materials Physics, 72(3), Article 033302. [DOI]
2004
Wetenschappelijke publicaties
Breton, Y., Fleurier, R., Salvetat, J. P., Thomann, A. L., Verstraete, M., & Charlier, J. C. (2004). Catalyst consumption during growth of carbon nanofilaments on Pd seeds. Applied Physics Letters, 85(22), 5376-5378. Article 3. [DOI]
Verstraete, M., Dumont, J., Mirabella, F., Wiame, F., Temst, K., Swerts, J., Ghijsen, J., Sporken, R., & Gonze, X. (2004). Electronic structure of Ag-Pd heterostructures. Computational Materials Science, 30(1-2 SPEC ISS.), 34-43. [DOI]
Verstraete, M., & Gonze, X. (2004). Metals at finite temperature: A modified smearing scheme. Computational Materials Science, 30(1-2 SPEC ISS.), 27-33. [DOI]
Breton, Y., Verstraete, M., Fleurier, R., Cacciaguerra, T., Charlier, J. C., Thomann, A. L., & Salvetat, J. P. (2004). Anomalous ESR behavior of carbon nanofilaments grown from palladium seeds. Carbon, 42(5-6), 1049-1052. [DOI]
Verstraete, M. J., Dumont, J., Sporken, R., Johnson, R. L., Wiame, F., Temst, K., Swerts, J., Mirabella, F., Ghijsen, J., & Gonze, X. (2004). Structural and electronic properties of Ag-Pd superlattices. Physical Review B - Condensed Matter and Materials Physics, 70(20), 205427-1-205427-8. Article 205427. [DOI]
2003
Wetenschappelijke publicaties
Verstraete, M., & Gonze, X. (2003). First-principles calculation of the electronic, dielectric, and dynamical properties of CaF2. Physical Review B - Condensed Matter and Materials Physics, 68(19), 1951231-1951237. Article 195123. [DOI]
Verstraete, M., & Charlier, J. C. (2003). Ab initio study of MoS2 nanotube bundles. Physical Review B - Condensed Matter and Materials Physics, 68(4), 454231-4542310. Article 045423. [DOI]
2002
Wetenschappelijke publicaties
Gonze, X., Beuken, J. M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G. M., Sindic, L., Verstraete, M., Zerah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, P., Raty, J. Y., & Allan, D. C. (2002). First-principles computation of material properties: The ABINIT software project. Computational Materials Science, 25(3), 478-492. [DOI]
Verstraete, M., & Gonze, X. (2002). Smearing scheme for finite-temperature electronic-structure calculations. Physical Review B - Condensed Matter and Materials Physics, 65(3), 351111-351116. Article 035111. [DOI]