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Tight-binding potential for atomistic simulations of carbon interacting with transition metals: Application to the Ni-C system
We present a tight-binding potential for transition metals, carbon, and transition-metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the sExpand
Amorphous structure and electronic properties of the Ge1Sb2Te4 phase change material
Ge1Sb2Te4 is one of the most commonly used phase change materials, due to the large optical and electrical contrast between a metastable crystalline phase and the amorphous phase. We use ab initioExpand
Peierls instabilities in covalent structures
We study the instabilities of p-bonded systems with a particular emphasis on the structure of group-V and -VI elements. We show that the trivalency of As (respectively divalency of Se and Te) is dueExpand
Peierls instabilities in covalent structures I. Electronic structure, cohesion and the Z = 8 – N rule
The vast majority of the molecular, crystalline or liquid structures of groups V, VI and VII of the periodic table and their compounds obey the octet rule (Z = 8 - N). The structure and stability ofExpand
The Mossbauer spectra of amorphous iron, prepared by using sonochemical methods, exhibit a broad magnetic hyperfine sextet at both 78 and 295 K. The spectra do not change with time if the amorphousExpand
Structure of Sb2Te
Cristallisation dans P3m1 avec a=4,272, c=17,633 A, Z=3; affinement jusqu'a R=0,035. La structure comprend neuf couches empilees le long de l'axe c et presente la combinaison d'empilements de cinqExpand
Local structure of liquid GeTe via neutron scattering and ab initio simulations
We examine the local atomic order as well as some dynamic properties of the semiconducting liquid GeTe. We employ hot-neutron two-axis diffraction at three temperatures above the melting point andExpand
Neutrons probing the structure and dynamics of liquids
Abstract This article illustrates the benefits of neutron techniques to the understanding of the liquid state. As opposed to the nearly complete order of crystals or the nearly complete disorder ofExpand
Density of states from moments. Application to the impurity band
The moments of the electronic density of states of a disordered system described by a tight binding model can be directly computed as a function of the overlap integrals and the local order of theExpand