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A genetic algorithm for predicting the structures of interfaces in multicomponent systems

Efforts in predicting crystal structures from first principles have mainly focused on the bulk materials. A general approach based on a genetic algorithm is now proposed to simulate grain boundaries and heterophase interfaces in multicomponent systems. The efficiency of the approach is demonstrated in the case of grain boundaries in SrTiO₃.

Alvin L.-S. Chua
Nicole A. Benedek
Adrian P. Sutton
Research28 Feb 2010
Nature Materials

Volume: 9, P: 418-422
Erratum: A genetic algorithm for predicting the structures of interfaces in multicomponent systems

Alvin L.-S. Chua
Nicole A. Benedek
Adrian P. Sutton
Amendments and Corrections04 Mar 2010
Nature Materials

Volume: 9, P: 461
Single-cell transcriptomic and chromatin dynamics of the human brain in PTSD

A comprehensive analysis of the cell-specific molecular regulatory mechanisms underlying post-traumatic stress disorder in the human prefrontal cortex.

Ahyeon Hwang
Mario Skarica
Matthew J. Girgenti
ResearchOpen Access18 Jun 2025
Nature

Volume: 643, P: 744-754
Ultrafast optically induced ferromagnetic/anti-ferromagnetic phase transition in GdTiO₃ from first principles

Guru Khalsa
Nicole A. Benedek
ResearchOpen Access12 Mar 2018
npj Quantum Materials

Volume: 3, P: 1-8
Picosecond volume expansion drives a later-time insulator–metal transition in a nano-textured Mott insulator

During a photoinduced phase transition, electronic rearrangements are usually faster than lattice ones. Time-resolved measurements now show that the insulator-to-metal transition in a thin-film Mott insulator is preceded by lattice reconfiguration.

Anita Verma
Denis Golež
Andrej Singer
Research09 Feb 2024
Nature Physics

Volume: 20, P: 807-814
Exploiting dimensionality and defect mitigation to create tunable microwave dielectrics

A new family of tunable microwave dielectrics with unparalleled performance at frequencies up to 125 GHz at room temperature has been created, using dimensionality to add and control a local ferroelectric instability in a system with exceptionally low dielectric loss.

Che-Hui Lee
Nathan D. Orloff
Darrell G. Schlom
Research16 Oct 2013
Nature

Volume: 502, P: 532-536

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A genetic algorithm for predicting the structures of interfaces in multicomponent systems

Erratum: A genetic algorithm for predicting the structures of interfaces in multicomponent systems

Single-cell transcriptomic and chromatin dynamics of the human brain in PTSD

Ultrafast optically induced ferromagnetic/anti-ferromagnetic phase transition in GdTiO3 from first principles

Picosecond volume expansion drives a later-time insulator–metal transition in a nano-textured Mott insulator

Exploiting dimensionality and defect mitigation to create tunable microwave dielectrics

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Ultrafast optically induced ferromagnetic/anti-ferromagnetic phase transition in GdTiO₃ from first principles