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19972026
most citedThe SIESTA method for ab initio order-N materials simulation

12k citations

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260 papers · 1 filter

cond-mat.mtrl-sci2026

Spin-orbit coupling renormalization of the natural optical activity of Pb5Ge3O11 from first-principles

Asier Zabalo, Massimiliano Stengel, Eric Bousquet

We present a first-principles study of the natural optical activity of the gyroelectric PbGeO crystal, explicitly accounting for spin-orbit coupling (SOC) effects. W…

cond-mat.mtrl-sci2026

Extending Field Limits in Nanoscale Magnetic Imaging with Metamaterial-inspired Magnetic Flux Concentrators

A. Barrera, E. Fourneau, T. Pirottin +14

Many nanoscale magnetic imaging techniques are constrained by the maximum magnetic field that can be applied during measurements, due to geometrical limitations or interactions wit…

cond-mat.mtrl-sci2026★ 1 cited

Origin of the Temperature-Induced Gap Bowing of Formamidinium-Methylammonium Lead Iodide Perovskites: Role of Cationic Rattlers

Kai Xu, Adrián Francisco-López, Bethan L. Charles +4

A thorough understanding of the temperature dependence of semiconductor band gaps is essential for optimizing optoelectronic devices. In this respect, the origin of the pronounced…

cond-mat.mtrl-sci2026

Thermal expansion of FeWO (Ferberite) and FeWO:FeWO (7:1): a comparative X-ray and neutron diffraction study

O. Fabelo, L. Cañadillas-Delgado, D. Vie +3

The thermal expansion of natural FeWO (ferberite) and synthetic FeWO:FeWO (7:1) was investigated over the 2-1123 K temperature range combining single-crystal and po…

cond-mat.mtrl-sci2026

Strain-Mediated Lattice Reconstruction Enhances Ferromagnetism in Cr2Ge2Te6/WTe2 van der Waals Heterobilayers

Franz Herling, Mireia Torres-Sala, Dorye L. Esteras +17

Van der Waals (vdW) heterostructures enable tailored electronic and magnetic phases by stacking atomically thin layers with pristine interfaces. Here, we investigate fully 2D Cr2Ge…

cond-mat.mtrl-sci2026★ 2 cited

Comparative high-pressure study on rare-earth entropy fluorite-type oxides

Pablo Botellaa, David Vie, Leda Kolarek +6

We report a comparative high-pressure study of two fluorite-type rare-earth oxides with increasing configurational entropy, (CePr)O and (CePrLa)O. Synchrotron-based…