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9 papers · 2 filters
Coarse molecular-dynamics analysis of stress-induced structural transitions in crystals
Miguel A. Amat, Ioannis G. Kevrekidis, Dimitrios Maroudas
We present a coarse molecular-dynamics (CMD) approach for the study of stress-induced structural transformations in crystals at finite temperatures. The method relies on proper cho…
Ferromagnetism below 10 K in Mn doped BiTe
J. W. G. Bos, M. Lee, E. Morosan +4
Ferromagnetism is observed below 10 K in [Bi0.75Te0.125Mn0.125]Te. This material has the BiTe structure, which is made from the stacking of two Te-Bi-Te-Bi-Te blocks and one Bi-Bi…
Hypoconstrained Jammed Packings of Nonspherical Hard Particles: Ellipses and Ellipsoids
A. Donev, R. Connelly, F. H. Stillinger +1
Continuing on recent computational and experimental work on jammed packings of hard ellipsoids [Donev et al., Science, vol. 303, 990-993] we consider jamming in packings of smooth…
Atom-by-Atom Substitution of Mn in GaAs and Visualization of their Hole-Mediated Interactions
Dale Kitchen, Anthony Richardella, Jian-Ming Tang +2
The discovery of ferromagnetism in Mn doped GaAs [1] has ignited interest in the development of semiconductor technologies based on electron spin and has led to several proof-of-co…
First-principles calculation of the thermodynamics of InGaN alloys: Effect of lattice vibrations
Chee Kwan Gan, Yuan Ping Feng, David J. Srolovitz
The thermodynamics properties of the wurtzite and zinc-blende \InGaN alloys are calculated using first-principles density-functional calculations. Special quasi-random structures a…
Coarse Molecular-Dynamics Determination of the Onset of Structural Transitions: Melting of Crystalline Solids
Miguel A. Amat, Ioannis G. Kevrekidis, Dimitrios Maroudas
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melt…