We investigate the electronic structure and magnetic properties of GdN as a function of unit cell volume. Based on the first-principles calculations of GdN, we observe that there is a transformation in the conduction properties associated with the volume increase: first from half-metallic to semimetallic, then ultimately to semiconducting. We show that applying stress can alter the carrier conc...

Lars Winterfeld,1,2 Luis A. Agapito,1 Jin Li,1 Nicholas Kioussis,1,* Peter Blaha,3 and Yong P. Chen4 1Department of Physics, California State University, Northridge, California 91330-8268, USA 2Institut für Physik, University of Technology Ilmenau, 98684 Ilmenau, Germany 3Institute for Materials Chemistry, TU Vienna, A-1060 Vienna, Austria 4Department of Physics, Purdue University, West Lafayet...

Carbyne, the sp(1)-hybridized phase of carbon, is still a missing link in the family of carbon allotropes. While the bulk phases of carbyne remain elusive, the elementary constituents, that is, linear chains of carbon atoms, have already been observed using the electron microscope. Isolated atomic chains are highly interesting one-dimensional conductors that have stimulated considerable theoret...

Ternary Pt-Au-M (M = 3d transition metal) nanoparticles show reduced OH adsorption energies and improved activity for the oxygen reduction reaction (ORR) compared to pure Pt nanoparticles, as obtained by density functional theory. The strain and ligand effects in nanoparticles are decoupled and correlated with the extended Pt(111) surface for benchmarking. The ternary metal in the core allows f...

By first-principles calculations, the magnetism of hole doped tin dichalcogenides SnX2 (X = S, Se) monolayers is systematically studied. It is found that a phase transition from nonmagnetic to ferromagnetic ground state appears once above the critical hole density (~1014 cm-2). The spin magnetic moment can maintain a magnitude of 1.0 μB/hole with excellent stability of ferromagnetic state. Furt...

The surface of a Cr3O3 (0001) film epitaxially grown on Cr undergoes an unusual reentrant sequence of structural phase transitions (1 × 1 → √ 3 × √ 3 → 1 × 1). In order to understand the underlying microscopic mechanisms, the structural and magnetic properties of the Cr3O3 (0001) surface are here studied using first-principles electronic structure calculations. Two competing surface Cr sites ar...

The application of a sufficiently strong strain perpendicular to the pitch axis of a monodomain cholesteric elastomer unwinds the cholesteric helix. Previous theoretical analyses of this transition ignored the effects of Frank elasticity which we include here. We find that the strain needed to unwind the helix is reduced because of the Frank penalty and the cholesteric state becomes metastable ...

The mechanical response of Polyethylene Terephthalate (PET) in elongation is strongly dependent on temperature, strain and strain rate. Near the glass transition temperature Tg, the stress-strain curve presents a strain softening effect vs strain rate but a strain hardening effect vs strain under conditions of large deformations. The main goal of this work is to propose a viscoelastic model to ...

The mechanical response of Polyethylene Terephthalate (PET) in elongation is strongly dependent on temperature, strain and strain rate. Near the glass transition temperature Tg, the stress-strain curve presents a strain softening effect vs strain rate but a strain hardening effect vs strain under conditions of large deformations. The main goal of this work is to propose a viscoelastic model to ...

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