Crystal structure prediction using <i>ab initio</i> evolutionary techniques: Principles and applications

Oganov, Artem R.; Glass, Colin W.

doi:10.1063/1.2210932

Cited by 2,326 publications

(1,883 citation statements)

References 78 publications

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“…Additional phonon calculations at 90, 100, 130, 160, and 192 GPa (are not shown here) indicate that PtH is also dynamically stable within the pressure range from 113 to 192 GPa, but develops soft modes below 100 GPa. 19 This is consistent with the experimental observations and can explain why the integrity of the sample is preserved only when the sample is warmed to 300 K under the pressure above 100 GPa. 14 Figure 3(b) shows the band structure of PtH at 113 GPa.…”

Section: Resultssupporting

confidence: 80%

“…Most importantly, the calculated relative enthalpy diagram of PtH x in Fig. 1(c) suggests that the P63/mmc PtH phase is the most stable one at 113 GPa, 19 indicating that it should be a more suitable candidate than P3m1 Pt 2 H.…”

Section: Resultsmentioning

confidence: 99%

“…[16][17][18] Moreover, to make sure the reliability of our predicted structure, the additional ab initio evolutionary algorithm is carried out for structural identification. 19 We have performed the detailed evolutionary simulations for four fixed stoichiometries (PtH, PtH 2 , Pt 2 H, and Pt 2 H 3 ) at 120 GPa (6 and 12 atoms per unit cell for PtH, PtH 2 and Pt 2 H, and 10 atoms per unit cell for Pt 2 H 3 , respectively). We have also done additional evolutionary simulation for PtH with 12 atoms per unit cell, and confirmed that P63/mmc (NiAs-type) PtH is the most stable phase at 113 GPa and Fm3m (NaCl-type) PtH will be the most stable one at 120 GPa.…”

Section: Methodsmentioning

confidence: 99%

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Superconducting high-pressure phase of platinum hydride from first principles

et al. 2011

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Recently a superconducting transition was found in silane in high-pressure experiments. However, the experimental x-ray diffraction (XRD) patterns do not match any one of proposed silane structures, and it has been suggested to be originated from a platinum hydride. Neither the structure nor superconductivity of any platinum hydride is known. Here the underlying physics behind the anomalous superconducting transition in experiment is revealed by first-principles calculations. We predict a stable hexagonal P63/mmc phase of platinum hydride at high pressure. Its lattice constants and simulated XRD pattern are in excellent agreement with the experimental results. The superconducting transition temperatures in this phase are found to coincide with the measured values, too. This discovery provides new insights into the unusual superconducting behavior reported for silane.

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Section: Resultssupporting

confidence: 80%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Superconducting high-pressure phase of platinum hydride from first principles

et al. 2011

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“…To obtain the lowest energy structures, an ab initio evolutionary search algorithm [26] as implemented in the USPEX package [27] is used in conjunction with VASP. In these calculations, initial structures are randomly generated and the next generations are generated using mutations of the previous ones and new random structures.…”

Section: Methodsmentioning

confidence: 99%

Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca1−xLaxFeAs2

2017

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The recently discovered high-Tc superconductor Ca1−xLaxFeAs2 is a unique compound not only because of its low symmetry crystal structure, but also because of its electronic structure which hosts Dirac-like metallic bands resulting from (spacer) zig-zag As chains. We present a comprehensive first principles theoretical study of the electronic and crystal structures of Ca1−xLaxFeAs2. After discussing the connection between the crystal structure of the 112 family, which Ca1−xLaxFeAs2 is a member of, with the other known structures of Fe pnictide superconductors, we check the thermodynamic phase stability of CaFeAs2, and similar hyphothetical compounds SrFeAs2 and BaFeAs2 which, we find, are slightly higher in energy. We calculate the optical conductivity of Ca1−xLaxFeAs2 using the DFT + DMFT method, and predict a large in-plane resistivity anisotropy in the normal phase, which does not originate from electronic nematicity, but is enhanced by the electronic correlations. In particular, we predict a 0.34 eV peak in the yy component of the optical conductivity of the 30% La doped compound, which correponds to coherent interband transitions within a fast-dispersing band arising from the zig-zag As-chains which are unique to this compound. We also study the Landau free energy for Ca1−xLaxFeAs2 including the order parameter relevant for the nematic transition and find that the free energy does not have any extra terms that could induce ferro-orbital order. This explains why the presence of As chains does not broaden the nematic transition in Ca1−xLaxFeAs2.

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“…This problem has received a lot of attention over the past few decades, 1 but there still remain many unanswered questions concerning the efficient prediction of crystal structures. Commonly used techniques rely on simulated annealing, 2, 3 genetic algorithms, 4,5 or Monte Carlo (MC) basin hopping. 6 However, these methods do not work well for systems that have a large entropic contribution to the free energy.…”

Section: Introductionmentioning

confidence: 99%

Crystal-structure prediction via the Floppy-Box Monte Carlo algorithm: Method and application to hard (non)convex particles

Graaf

Filion

Maréchal

et al. 2012

The Journal of Chemical Physics

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In this paper, we describe the way to set up the floppy-box Monte Carlo (FBMC) method [L. Filion, M. Marechal, B. van Oorschot, D. Pelt, F. Smallenburg, and M. Dijkstra, Phys. Rev. Lett. 103, 188302 (2009)] to predict crystal-structure candidates for colloidal particles. The algorithm is explained in detail to ensure that it can be straightforwardly implemented on the basis of this text. The handling of hard-particle interactions in the FBMC algorithm is given special attention, as (soft) short-range and semi-long-range interactions can be treated in an analogous way. We also discuss two types of algorithms for checking for overlaps between polyhedra, the method of separating axes and a triangular-tessellation based technique. These can be combined with the FBMC method to enable crystal-structure prediction for systems composed of highly shape-anisotropic particles. Moreover, we present the results for the dense crystal structures predicted using the FBMC method for 159 (non)convex faceted particles, on which the findings in [J. de Graaf, R. van Roij, and M. Dijkstra, Phys. Rev. Lett. 107, 155501 (2011)] were based. Finally, we comment on the process of crystalstructure prediction itself and the choices that can be made in these simulations.

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Crystal structure prediction using ab initio evolutionary techniques: Principles and applications

Cited by 2,326 publications

References 78 publications

Superconducting high-pressure phase of platinum hydride from first principles

Superconducting high-pressure phase of platinum hydride from first principles

Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca1−xLaxFeAs2

Crystal-structure prediction via the Floppy-Box Monte Carlo algorithm: Method and application to hard (non)convex particles

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