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46 papers · 2 filters
Cascade morphology transition in bcc metals
Wahyu Setyawan, Aaron P. Selby, Niklas Juslin +3
Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order…
van der Waals forces in density functional theory: The vdW-DF method
Kristian Berland, Valentino R. Cooper, Kyuho Lee +4
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that l…
Pressure-Induced Enhancement of the Magnetic Anisotropy in Mn(N(CN))
P. A. Quintero, D. Rajan, M. K. Peprah +4
Using dc and ac magnetometry, the pressure dependence of the magnetization of the three-dimensional antiferromagnetic coordination polymer Mn(N(CN)) was studied up to 1…
What is the valence of Mn in GaMnN?
Ryky Nelson, Tom Berlijn, Juana Moreno +2
We investigate the current debate on the Mn valence in GaMnN, a diluted magnetic semiconductor (DMSs) with a potentially high Curie temperature. From a first-principles…
Growth control of the oxidation state in vanadium oxide thin films
Shinbuhm Lee, Tricia L. Meyer, Sungkyun Park +2
Precise control of the chemical valence or oxidation state of vanadium in vanadium oxide thin films is highly desirable for not only fundamental research, but also technological ap…
Replica-exchange Wang-Landau sampling: Pushing the limits of Monte Carlo simulations in materials sciences
Dilina Perera, Ying Wai Li, Markus Eisenbach +2
We describe the study of thermodynamics of materials using replica-exchange Wang-Landau (REWL) sampling, a generic framework for massively parallel implementations of the Wang-Land…