Publikationen (34) Publikationen von IÑIGO ETXEBARRIA ALTZAGA

2023

  1. Lattice dynamics and in-plane antiferromagnetism in MnxZn1-xPS3 across the entire composition range

    Physical Review B, Vol. 107, Núm. 10

  2. Multi-step nucleation pathway of C-S-H during cement hydration from atomistic simulations

    Nature Communications, Vol. 14, Núm. 1

  3. Thiosemicarbazonecopper/Halido Systems: Structure and DFT Analysis of the Magnetic Coupling

    Inorganics, Vol. 11, Núm. 1

  4. ænet-PyTorch: A GPU-supported implementation for machine learning atomic potentials training

    The Journal of chemical physics, Vol. 158, Núm. 16

2022

  1. A potential C-S-H nucleation mechanism: atomistic simulations of the portlandite to C-S-H transformation

    Cement and Concrete Research, Vol. 162

2019

  1. Characterizing modulated structures with first-principles calculations: A unified superspace scheme of ordering in mullite

    Acta Crystallographica Section A: Foundations and Advances, Vol. 75, pp. 260-272

2018

  1. Exploiting superspace to clarify vacancy and Al/Si ordering in mullite

    IUCrJ, Vol. 5, pp. 497-509

2017

  1. First principles investigation of the strain-mode coupling in SrBi2Nb2O9

    Ferroelectrics, Vol. 515, Núm. 1, pp. 83-89

  2. Influence of epitaxial strain on multiple-mode compounds: The case of SrBi2Nb2 O9

    Physical Review B, Vol. 96, Núm. 14

  3. Ordered vacancy distribution in 2/1 mullite: A superspace model

    Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, Vol. 73, Núm. 3, pp. 377-388

2016

  1. A unified description of the double perovskite family Sr2MWO6 within a rigid ion model

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 37, pp. 26033-26039

2015

  1. Structural instabilities and sequence of phase transitions in SrBi2 Nb2 O9 and SrBi2 Ta2 O9 from first principles and Monte Carlo simulations

    Physical Review B - Condensed Matter and Materials Physics, Vol. 91, Núm. 18

2014

  1. A new concept in efficient vertical moulding lines

    71st World Foundry Congress: Advanced Sustainable Foundry, WFC 2014

  2. Ab initio study of the structural phase transitions of the double perovskites Sr 2M WO6 (M =Zn, Ca, Mg)

    Physical Review B - Condensed Matter and Materials Physics, Vol. 89, Núm. 6

  3. Multiple soft-mode vibrations of lead zirconate

    Physical Review Letters, Vol. 112, Núm. 19

2010

  1. Alternative boundary conditions for Monte Carlo simulations based on self-consistent correlations: Application to the two- and three-dimensional Ising models

    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 81, Núm. 3

  2. The role of trilinear couplings in the phase transitions of aurivillius compounds

    Ferroelectrics

2008

  1. Multiple instabilities in Bi4 Ti3 O12: A ferroelectric beyond the soft-mode paradigm

    Physical Review B - Condensed Matter and Materials Physics, Vol. 77, Núm. 18

2005

  1. Comparison of empirical bond-valence and first-principles energy calculations for a complex structural instability

    Physical Review B - Condensed Matter and Materials Physics, Vol. 72, Núm. 17

2004

  1. Generalized boundary conditions for periodic lattice systems: Application to the two-dimensional Ising model on a square lattice

    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 70, Núm. 6 2