Phonon Softening, Chaotic Motion, and Order-Disorder Transition in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">S</mml:mi><mml:mi mathvariant="normal">n</mml:mi><mml:mo>/</mml:mo><mml:mi mathvariant="normal">G</mml:mi><mml:mi mathvariant="normal">e</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mn>111</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math>

Farı́as, Daniel; Kamiński, Wojciech; Lobo, J.; Ortega, José; Hulpke, E.; Pérez, Rúben; Flóres, F.; Michel, E. G.

doi:10.1103/physrevlett.91.016103

Cited by 44 publications

(34 citation statements)

References 22 publications

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“…However we stress that the first explanation proposed to explain the two component Sn 4d CL spectra of the p 3 · p 3a phases on Si(1 1 1) and Ge(1 1 1) [3,10], that is, a ''phonon-supported fluctuation between these two states, as the electron oscillates between the adatoms dangling bonds'', in other terms a dynamic charge disproportionation, appears quite probable and should be explicitly taken into account, especially in the context of the soft phonon model of the p 3 · p 3a to 3 · 3 phase transition on Ge(1 1 1) [23,24].…”

Section: Resultsmentioning

confidence: 98%

Perturbation of Ge(111) and Si(111)√3α-Sn surfaces by adsorption of dopants

et al. 2006

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Section: Resultsmentioning

confidence: 98%

Perturbation of Ge(111) and Si(111)√3α-Sn surfaces by adsorption of dopants

et al. 2006

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“…This apparent discrepancy was explained from the different probing times of STM (ms) and photoemission (fs). As Sn atoms are fluctuating at RT, 27,36 STM images show the average, with apparently identical atoms, but photoemission is able to probe a frozen atomic fluctuation. Interestingly, a similar situation is observed at lower temperatures, as CL photoemission reveals three components in the CL, typical of the COI-(3 × 3) phase, at temperatures well above the phase transition.…”

Section: Discussionmentioning

confidence: 99%

Competing charge ordering and Mott phases in a correlated Sn/Ge(111) two-dimensional triangular lattice

et al. 2013

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We take advantage of complementary high-resolution experimental techniques and theoretical tools to get insight into the α-Sn/Ge(111) triangular lattice surface consisting of sp electrons. We report a (3 × 3) phase, characterized by a charge ordering settled by electronic correlation, which appears between the known metallic-(3 × 3) and Mott insulator phases. We identify the atomistic mechanism behind the stabilization of this phase and interpret these findings on the basis of theoretical calculations. We disentangle the role of the various degrees of freedom in the stability of the different phases found and describe the stepwise surface changes between the metallic and Mott insulating phases.

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“…The observed transition to a ffiffi ffi 3 p Â ffiffi ffi 3 p symmetry has been studied using FIREBALL MD simulations [88,90], see Fig. 6.…”

Section: Dynamical Fluctuations On the Snmentioning

confidence: 99%

Advances and applications in the FIREBALLab initio tight‐binding molecular‐dynamics formalism

Lewis

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Ortega

et al. 2011

Physica Status Solidi (b)

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One of the outstanding advancements in electronic-structure density-functional methods is the Sankey-Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; a method for computing total energies and forces, within an ab initio tight-binding formalism. Over the past two decades, several improvements to the method have been proposed and utilized to calculate materials ranging from biomolecules to semiconductors. In particular, the improved method (called FIREBALL) uses separable pseudopotentials and goes beyond the minimal sp 3 basis set of the SN method, allowing for double numerical (DN) basis sets with the addition of polarization orbitals and d-orbitals to the basis set. Herein, we report a review of the method, some improved theoretical developments, and some recent application to a variety of systems.ß 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 1 Introduction With the increase in computational power, greater efforts have been made by the electronicstructure community to optimize the performance of quantum mechanical methods. Quantum mechanical methods have become increasingly reliable as a complementary tool to experimental research. A variety of methods exist ranging in complexity from semi-empirical methods to density-functional theory (DFT) methods to highly-accurate methods going beyond the one-electron picture. Judicious approximations enable the computational materials science community to more efficiently examine a wider range of materials questions.Otto F. Sankey was one of the early visionaries by, firstly, demonstrating that molecular-dynamics (MD) simulations can be coupled efficiently with electronic-structure methods to optimize structures and evaluate energetics of materials [1]. Secondly, his judicious approximations in the

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Phonon Softening, Chaotic Motion, and Order-Disorder Transition inSn/Ge(111)

Cited by 44 publications

References 22 publications

Perturbation of Ge(111) and Si(111)√3α-Sn surfaces by adsorption of dopants

Perturbation of Ge(111) and Si(111)√3α-Sn surfaces by adsorption of dopants

Competing charge ordering and Mott phases in a correlated Sn/Ge(111) two-dimensional triangular lattice

Advances and applications in the FIREBALLab initio tight‐binding molecular‐dynamics formalism

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