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Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state
Convergence many-body wavefunction expansions plane wave basis homogeneous electron gas solid state
2012/2/22
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wa...
Realistic time-scale fully atomistic simulations of surface nucleation of dislocations in pristine nanopillars
Dislocations Molecular Dynamics Atomistic simulation Nucleation Activation Energy Accelerated Dynamics Nanomechanics
2012/2/22
We use our recently proposed accelerated dynamics algorithm (Tiwary and van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucleation of dislocati...
Coexistance of giant tunneling electroresistance and magnetoresistance in an all-oxide magnetic tunnel junction
Coexistance giant tunneling electroresistance magnetoresistance all-oxide magnetic tunnel junction
2012/2/22
We demonstrate with first-principles electron transport calculations that large tunneling magnetoresistance (TMR) and tunneling electroresistance (TER) effects can coexist in an all-oxide device. The ...
Bulk Intergrowth of a Topological Insulator with a Room Temperature Ferromagnet
Bulk Intergrowth Topological Insulator Room Temperature Ferromagnet
2012/2/22
We demonstrate that the layered room temperature ferromagnet Fe7Se8 and the topological insulator Bi2Se3 form crystallographically oriented bulk composite intergrowth crystals. The morphology of the i...
Transverse Field Ising Ferromagnetism in Mn$_{12}$-acetate-MeOH
Transverse Field Ising Ferromagnetism in Mn$_{12}$-acetate-MeOH
2012/2/22
We report measurements of the magnetic susceptibility of single crystals of Mn$_{12}$-acetate-MeOH, a new high-symmetry variant of the original single molecule magnet Mn$_{12}$-acetate. A comparison o...
Gate-tuning of graphene plasmons revealed by infrared nano-imaging
Gate-tuning graphene plasmons revealed infrared nano-imaging
2012/2/22
Surface plasmons are collective oscillations of electrons in metals or semiconductors enabling confinement and control of electromagnetic energy at subwavelength scales. Rapid progress in plasmonics h...
Optical nano-imaging of gate-tuneable graphene plasmons
Optical nano-imaging of gate-tuneable graphene plasmons
2012/2/22
The ability to manipulate optical fields and the energy flow of light is central to modern information and communication technologies, as well as quantum information processing schemes. However, as ph...
First-principles calculations of the electronic structure of open-shell condensed matter systems
First-principles calculations electronic structure open-shell matter systems
2012/2/22
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure ...
Size distributions of chemically synthesized Ag nanocrystals
Size distributions chemically synthesized Ag nanocrystals
2012/2/21
Silver nanocrystals made by a chemical reduction of silver salts (AgNO$_3$) by sodium borohydride (NaBH$_4$) were studied using Transmission Electron Microscopy (TEM) and light scattering simulations....
A first-principles investigation on the effects of magnetism on the Bain transformation of $α$-phase FeNi systems
first-principles investigation effects magnetism Bain transformation $α$-phase FeNi systems
2012/2/21
The effects of magnetism on the Bain transformation of $\alpha$-phase FeNi systems are investigated by using the full potential linearized augmented plane wave (FLAPW) method based on the generalized ...
Band gap control via tuning of inversion degree in CdIn$_2$S$_4$ spinel
Band gap control tuning inversion degree CdIn$_2$S$_4$ spinel
2012/2/21
Based on theoretical arguments we propose a possible route for controlling the band-gap in the promising photovoltaic material CdIn$_2$S$_4$. Our \textit{ab initio} calculations show that the experime...
On the critical nature of plastic flow: one and two dimensional models
plasticity dislocations self-organized criticality Frenkel-Kontorova model statistics of avalanches intermittency
2012/2/21
Steady state plastic flows have been compared to developed turbulence because the two phenomena share the inherent complexity of particle trajectories, the scale free spatial patterns and the power la...
A minimal model for excitons within time-dependent density-functional theory
minimal model excitons time-dependent density-functional theory
2012/2/21
The accurate description of the optical spectra of insulators and semiconductors remains an important challenge for time-dependent density-functional theory (TDDFT). Evidence has been given in the lit...
Chemistry in 1d via DMRG: Benchmarks for small atoms, ions, and molecules
Chemistry DMRG Benchmarks small atoms ions molecules
2012/2/21
The density matrix renormalization group (DMRG) method, an efficient solver of lattice models in 1d, has been adapted to solve real-space problems. We use DMRG to study the behavior of soft-Coulomb in...