Search Results - "Alemany, M. M. G"

PARSEC - the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures by Kronik, Leeor, Makmal, Adi, Tiago, Murilo L., Alemany, M. M. G., Jain, Manish, Huang, Xiangyang, Saad, Yousef, Chelikowsky, James R.

“…We describe the formalism, as well as numerical and implementation issues behind PARSEC – the pseudopotential algorithm for real‐space electronic structure…”
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Evolution of magnetism in iron from the atom to the bulk by Tiago, Murilo L, Zhou, Yunkai, Alemany, M M G, Saad, Yousef, Chelikowsky, James R

“…The evolution of the magnetic moment in iron clusters containing 20-400 atoms is investigated using first-principles numerical calculations based on…”
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Electronic properties of pure and p-type doped hexagonal sheets and zigzag nanoribbons of InP by Longo, R C, Carrete, J, Alemany, M M G, Gallego, L J

“…Unlike graphene, a hexagonal InP sheet (HInPS) cannot be obtained by mechanical exfoliation from the native bulk InP, which crystallizes in the zinc blende…”
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Ab initio study of intrinsic profiles of liquid metals and their reflectivity by del Rio, B. G., Souto, J., Alemany, M. M. G., González, L. E.

“…The free surfaces of liquid metals are known to exhibit a stratified profile that, in favourable cases, shows up in experiments as a peak in the ratio between…”
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Static structure, microscopic dynamics and electronic properties of the liquid Bi–Pb alloy. An ab initio molecular dynamics study by Souto, J., Alemany, M.M.G., Gallego, L.J., González, L.E., González, D.J.

“…We perform an ab initio molecular dynamics study of the static, dynamic and electronic properties of the liquid Bi x Pb 1− x alloy at three concentrations,…”
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Kohn-Sham ab initio molecular dynamics study of liquid Al near melting by ALEMANY, M. M. G, GALLEGO, L. J, GONZALEZ, David J

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The Role of Quantum Confinement in p-Type Doped Indium Phosphide Nanowires by Alemany, M. M. G, Huang, Xiangyang, Tiago, Murilo L, Gallego, L. J, Chelikowsky, James R

“…The impurity state responsible for current flow in zinc-doped indium phosphide nanowires is characterized through first-principles calculations based on a…”
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Ab initio calculations for p-type doped bulk indium phosphide by Alemany, M.M.G., Huang, Xiangyang, Tiago, Murilo L., Gallego, L.J., Chelikowsky, James R.

“…The impurity state responsible for current flow in zinc-doped indium phosphide is characterized through first-principles calculations based on a real-space…”
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Ab initio calculations of the photoelectron spectra of transition metal clusters by SHEN LI, ALEMANY, M. M. G, CHELIKOWSKY, James R

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First-principles molecular dynamics of liquid rubidium at low density by Alemany, M.M.G., Martins, José Luís, Cabral, B.J. Costa

“…We performed a first-principles molecular dynamics study of liquid Rubidium in a thermodynamic state in which experimental evidence of a structural change…”
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Doping efficiency in n -type InP nanowires by Besteiro, Lucas V., Tortajada, Luis, Souto, J., Gallego, L. J., Chelikowsky, James R., Alemany, M. M. G.

“…We examine two factors that could limit the doping of n-type III-V semiconductor nanowires, namely, the solubility of the dopants and the possible formation of…”
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Static structure, collective dynamics and transport coefficients in the liquid Li-Pb alloy. An ab initio molecular dynamics study by Alemany, M.M.G., Souto-Casares, Jaime, González, Luis E., González, David J.

“…[Display omitted] •Excellent agreement between scattering experiments and ab initiosimulations.•Microscopic structure at 80% Li concentration as Pb centered Li…”
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Efficient first-principles calculations of the electronic structure of periodic systems by Alemany, M.M.G., Jain, Manish, Tiago, Murilo L., Zhou, Yunkai, Saad, Yousef, Chelikowsky, James R.

“…We have recently presented a real-space method for electronic-structure calculations of periodic systems that is based on the Hohenberg–Kohn–Sham…”
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Electronic structure of Si ( 001 ) − c ( 4 × 2 ) analyzed by scanning tunneling spectroscopy and ab initio simulations by Nakayama, Koji S., Alemany, M. M. G., Sugano, Tomoko, Ohmori, Kenji, Kwak, H., Chelikowsky, James R., Weaver, J. H.

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Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid Bi near melting using real-space pseudopotentials by Souto, J., Alemany, M. M. G., Gallego, L. J., González, L. E., González, D. J.

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Real-space pseudopotential method for computing the electronic properties of periodic systems by Alemany, M. M. G., Jain, Manish, Kronik, Leeor, Chelikowsky, James R.

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Role of dimensionality and quantum confinement in p -type semiconductor indium phosphide quantum dots by Alemany, M. M. G., Tortajada, Luis, Huang, Xiangyang, Tiago, Murilo L., Gallego, L. J., Chelikowsky, James R.

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Solidlike-to-Liquidlike Transition in Small Clusters of C 60 Molecules or Transition-Metal Atoms by Gallego, L. J., García-Rodeja, J., Alemany, M. M. G., Rey, C.

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Ab initio molecular dynamics simulations of the static, dynamic, and electronic properties of liquid Pb using real-space pseudopotentials by Alemany, M. M. G., Longo, R. C., Gallego, L. J., González, D. J., González, L. E., Tiago, Murilo L., Chelikowsky, James R.

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Multidimensional nanoscale materials from fused quantum dots by Tortajada, Luis, Besteiro, Lucas V., Tiago, Murilo L., Gallego, L. J., Chelikowsky, James R., Alemany, M. M. G.

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