Structure and dynamics in liquid bismuth and Bi<i>n</i> clusters: A density functional study

Akola, Jaakko; Atodiresei, Nicolae; Kalikka, Janne; Larrucea, Julen; Jones, R.

doi:10.1063/1.4901525

Cited by 23 publications

(21 citation statements)

References 68 publications

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“…We attribute the unusual ferromagnetism to the structure memory effect: clusters of Bi in configurations similar to the structural motifs of liquid L are preserved through quenching across liquid L into the solid state (Bi-II). These clusters, which possess magnetic moments as have been shown by experiments and theoretical simulations (30)(31)(32), are responsible for the ferromagnetism in the bulk samples.…”

Section: Significancementioning

confidence: 92%

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Deep melting reveals liquid structural memory and anomalous ferromagnetism in bismuth

Shu

Wang

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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As an archetypal semimetal with complex and anisotropic Fermi surface and unusual electric properties (e.g., high electrical resistance, large magnetoresistance, and giant Hall effect), bismuth (Bi) has played a critical role in metal physics. In general, Bi displays diamagnetism with a high volumetric susceptibility (∼10 −4 ). Here, we report unusual ferromagnetism in bulk Bi samples recovered from a molten state at pressures of 1.4-2.5 GPa and temperatures above ∼1,250 K. The ferromagnetism is associated with a surprising structural memory effect in the molten state. On heating, low-temperature Bi liquid (L) transforms to a more randomly disordered high-temperature liquid (L ) around 1,250 K. By cooling from above 1,250 K, certain structural characteristics of liquid L are preserved in L. Bi clusters with characteristics of the liquid L motifs are further preserved through solidification into the Bi-II phase across the pressure-independent melting curve, which may be responsible for the observed ferromagnetism.bismuth | high pressure | ferromagnetism | melt structure B ismuth (Bi) has played important roles in metal and condensed matter physics. The extremely low carrier density of Bi allows quantum limits of the Landau level to be studied under high magnetic field (1) and quantum size effects to be observed at ∼100-nm length scale (2). At ambient condition, Bi is known to crystallize in the rhombohedral A-7 type structure (space group R-3m, D 5 3d ), with the primitive unit cell containing two atoms at positions (u, u, u) and (−u, −u, −u). Each atom has three equidistant nearest neighbors tightly bonded at a distance of ∼3.062Å (3). The Bi4 motifs form puckered bilayers ( Fig. S1A) with a thickness of 1.59Å stacked along the rhombohedral [111] direction. The distance between adjacent bilayers is 2.35Å (4), slightly smaller than the next nearest distance of 3.512Å (5). Each atom's next nearest neighbors are in the adjacent bilayers, and the bonding within each bilayer is much stronger than the interbilayer bonding. As such, Bi exhibits rather complex interatomic binding, with coexisting covalent (within the bilayers), metallic, and weaker van der Waals-like (between bilayers) bonding (4).The phase diagram of Bi is rich and complex ( Fig. 1). At ambient pressure, Bi melts at 544 K (6) with a liquid-liquid transition at 1,010 K (7). With increasing pressure, Bi undergoes structural transitions in both solid and liquid states. The A-7 structured Bi-I phase transforms successively into the monoclinic (Bi-II), incommensurate host-guest (Bi-III), and body-centered cubic (Bi-V) phases (8-10) with increasing pressure to ∼6 GPa. On pressure release, these high-pressure metallic crystalline phases are unstable and revert to the Bi-I phase. Below ∼1.6 GPa, the melting temperature of Bi-I decreases with increasing pressure, a behavior similar to that of ice. Between 1.6 and 2.4 GPa (11), the solid just below melting is the Bi-II phase, which has a similar bilayer structure to that of Bi-I, except that the distance betwe...

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Section: Significancementioning

confidence: 92%

“…According to density functional/molecular dynamics simulations (30), this small peak corresponds to the species with CN≈12 in liquid Bi determined with bond distance cutoffs around 5Å. Various sizes of Bi clusters have been reported.…”

Section: Physicsmentioning

confidence: 99%

Deep melting reveals liquid structural memory and anomalous ferromagnetism in bismuth

Shu

Wang

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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“…The results of structures, electronic energy levels, molecular orbitals and photoelectron spectra for all the Bi containing clusters are obtained. Thorough studies on Bi n (n = 2-12) clusters from both experiments and theoretical computations have been carried out by lots of researchers [91].…”

Section: Nanostructuresmentioning

confidence: 99%

“…[87] Bicluster [88][89][90][91] Bi doped GaAs NWs [94] Bi 4+ ions [98] Bi NWs, Nanotubes [87] Bi cluster [88][89][90][91] Bi-doped GaAs NWs [94] …”

Section: Alnbimentioning

confidence: 99%

Novel Dilute Bismide, Epitaxy, Physical Properties and Device Application

Wang

Zhang

et al. 2017

Crystals

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Abstract:Dilute bismide in which a small amount of bismuth is incorporated to host III-Vs is the least studied III-V compound semiconductor and has received steadily increasing attention since 2000. In this paper, we review theoretical predictions of physical properties of bismide alloys, epitaxial growth of bismide thin films and nanostructures, surface, structural, electric, transport and optic properties of various binaries and bismide alloys, and device applications.

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“…25 We discussed, in particular, the temperature dependence of the electronic and geometrical structures, including trends in the nearest neighbor, bond angle, and ring distributions, pair distribution functions g(r), structure factor S(q), and power spectra. We noted structural parallels between the cluster and liquid phases.…”

Section: Introductionmentioning

confidence: 99%

Collective excitations and viscosity in liquid Bi

Ropo

Akola

Jones

2016

The Journal of Chemical Physics

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Liquid structure and temperature invariance of sound velocity in supercooled Bi melt J. Chem. Phys. 140, 094502 (2014) The analysis of extensive density functional/molecular dynamics simulations (over 500 atoms, up to 100 ps) of liquid bismuth at four temperatures between 573 K and 1023 K has provided details of the dynamical structure factors, the dispersion of longitudinal and transverse collective modes, and related properties (power spectrum, viscosity, and sound velocity). Agreement with available inelastic x-ray and neutron scattering data and with previous simulations is generally very good. The results show that density functional/molecular dynamics simulations can give dynamical information of good quality without the use of fitting functions, even at long wavelengths. Published by AIP Publishing.[http://dx

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Structure and dynamics in liquid bismuth and Bin clusters: A density functional study

Cited by 23 publications

References 68 publications

Deep melting reveals liquid structural memory and anomalous ferromagnetism in bismuth

Deep melting reveals liquid structural memory and anomalous ferromagnetism in bismuth

Novel Dilute Bismide, Epitaxy, Physical Properties and Device Application

Collective excitations and viscosity in liquid Bi

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