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6 papers · 2 filters
Structural short-range forces between solid-melt interfaces
Robert Spatschek, Ari Adland, Alain Karma
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-cryst…
Phase-field-crystal study of grain boundary premelting and shearing in bcc iron
Ari Adland, Alain Karma, Robert Spatschek +2
We use the phase-field-crystal (PFC) method to investigate the equilibrium premelting and nonequilibrium shearing behaviors of symmetric tilt grain boundaries (GBs) at high…
An isolated Dirac cone on the surface of ternary tetradymite-like topological insulators
H. Lin, Tanmoy Das, L. A. Wray +3
We have extended the search for topological insulators to the ternary tetradymite-like compounds M2X2Y (M = Bi or Sb; X and Y = S, Se or Te), which are variations of the well-known…
Pressure dependent electronic properties of MgO polymorphs: A first-principles study of Compton profiles and autocorrelation functions
K. B. Joshi, B. K. Sharma, U. Paliwal +1
The first-principles periodic linear combination of atomic orbitals method within the framework of density functional theory implemented in the CRYSTAL06 code has been applied to e…
Topological Crystalline Insulators in the SnTe Material Class
Timothy H. Hsieh, Hsin Lin, Junwei Liu +3
Topological crystalline insulators are new states of matter in which the topological nature of electronic structures arises from crystal symmetries. Here we predict the first mater…
Persistence of Covalent Bonding in Liquid Silicon Probed by Inelastic X-ray Scattering
J. T. Okada, P. H. -L. Sit, Y. Watanabe +12
Metallic liquid silicon at 1787K is investigated using x-ray Compton scattering. An excellent agreement is found between the measurements and the corresponding Car-Parrinello molec…