output
20022009
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations

Showing 2006 · cond-mat.mtrl-sciShow all

9 papers · 2 filters

cond-mat.mtrl-sci20068 cited

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…

cond-mat.mtrl-sci200628 cited

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…

cond-mat.mtrl-sci2006276 cited

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…

cond-mat.mtrl-sci2006297 cited

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…

cond-mat.mtrl-sci200690 cited

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…

cond-mat.mtrl-sci20067 cited

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…