Search Results - "Agapito, Luis A."

Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites by Tang, Yinglu, Gibbs, Zachary M., Agapito, Luis A., Li, Guodong, Kim, Hyun-Sik, Nardelli, Marco Buongiorno, Curtarolo, Stefano, Snyder, G. Jeffrey

“…Filled skutterudites R x Co 4 Sb 12 are excellent n-type thermoelectric materials owing to their high electronic mobility and high effective mass, combined…”
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Reformulation of DFT + U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery by Agapito, Luis A., Curtarolo, Stefano, Buongiorno Nardelli, Marco

“…The accurate prediction of the electronic properties of materials at a low computational expense is a necessary condition for the development of effective…”
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Novel family of chiral-based topological insulators: elemental tellurium under strain by Agapito, Luis A, Kioussis, Nicholas, Goddard, 3rd, William A, Ong, N P

“…Employing ab initio electronic structure calculations, we predict that trigonal tellurium consisting of weakly interacting helical chains undergoes a trivial…”
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Effective and accurate representation of extended Bloch states on finite Hilbert spaces by Agapito, Luis A., Ferretti, Andrea, Calzolari, Arrigo, Curtarolo, Stefano, Buongiorno Nardelli, Marco

“…We present a straightforward, noniterative projection scheme that can represent the electronic ground state of a periodic system on a finite…”
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Aviram-Ratner rectifying mechanism for DNA base-pair sequencing through graphene nanogaps by Agapito, Luis A, Gayles, Jacob, Wolowiec, Christian, Kioussis, Nicholas

“…We demonstrate that biological molecules such as Watson-Crick DNA base pairs can behave as biological Aviram-Ratner electrical rectifiers because of the…”
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Strain-induced topological insulator phase transition in HgSe by Winterfeld, Lars, Agapito, Luis A., Li, Jin, Kioussis, Nicholas, Blaha, Peter, Chen, Yong P.

“…Using ab initio electronic structure calculations we investigate the change of the band structure and the [nu] sub(0) topological invariant in HgSe…”
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“Seamless” Graphene Interconnects for the Prospect of All-Carbon Spin-Polarized Field-Effect Transistors by Agapito, Luis A, Kioussis, Nicholas

“…Magnetism in graphene nanofragments arises from the spin polarization of the edge-states; consequently, as the material inexorably shrinks, magnetism will…”
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Approaching the intrinsic band gap in suspended high-mobility graphene nanoribbons by Lin, Ming-Wei, Ling, Cheng, Agapito, Luis A., Kioussis, Nicholas, Zhang, Yiyang, Cheng, Mark Ming-Cheng, Wang, Wei L., Kaxiras, Efthimios, Zhou, Zhixian

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Atomistic Origins of Molecular Memristors by Agapito, Luis A, Alkis, Sabri, Krause, Jeffrey L, Cheng, Hai-Ping

“…Memristive conductance switching has been observed recently in molecular junctions, offering another instance of the newly discovered electronic device, the…”
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Ab Initio Calculation of a Graphene-Ribbon-Based Molecular Switch by Agapito, Luis A, Cheng, Hai-Ping

“…We perform ab initio calculations of electronic and transport properties of nanoelectronic systems. The surface Green's function of semi-infinite ribbons made…”
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Adsorption of O, OH, and H2O on Pt-Based Bimetallic Clusters Alloyed with Co, Cr, and Ni by Balbuena, Perla B, Altomare, Diego, Vadlamani, Nagendra, Bingi, Sridhar, Agapito, Luis A, Seminario, Jorge M

“…Binding energies and preferred adsorption sites of O, OH, and H2O to bimetallic clusters PtX, Pt2X, and PtX2 (X = Pt, Co, Cr, Ni) are determined using density…”
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Electric-field control of magnetism in graphene quantum dots: Ab initio calculations by Agapito, Luis A, Kioussis, Nicholas, Kaxiras, Efthimios

“…Employing ab initio calculations we predict that the magnetic states of hydrogenated diamond-shaped zigzag graphene quantum dots (GQDs), each exhibiting unique…”
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Energy Correctors for Accurate Prediction of Molecular Energies by Seminario, Jorge M, Maffei, Martha G, Agapito, Luis A, Salazar, Pablo F

“…Energy correctors are introduced for the calculation of molecular energies of compounds containing first row atoms (Li−F) to modify ab initio molecular orbital…”
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Performance of Multiplicity-Based Energy Correctors for Molecules Containing Second-Row Elements by Agapito, Luis A., Maffei, Martha G., Salazar, Pablo F., Seminario, Jorge M.

“…We introduce a posteriori multiplicity-based corrections to ab initio energies in order to reproduce experimental atomization energies. This simple approach,…”
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Clustering effects on discontinuous gold film NanoCells by Seminario, Jorge M, Ma, Yuefei, Agapito, Luis A, Yan, Liuming, Araujo, Roy A, Bingi, Sridhar, Vadlamani, Nagendra S, Chagarlamudi, Krishna, Sudarshan, Tangali S, Myrick, Michael L, Colavita, Paula E, Franzon, Paul D, Nackashi, David P, Cheng, Long, Yao, Yuxing, Tour, James M

“…Reproducible negative differential resistance (NDR)-like switching behavior is observed in NanoCells. This behavior is attributed to the formation of filaments…”
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Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional by Gopal, Priya, Fornari, Marco, Curtarolo, Stefano, Agapito, Luis A., Liyanage, Laalitha S. I., Nardelli, Marco Buongiorno

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Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb sub(3) skutterudites by Tang, Yinglu, Gibbs, Zachary M, Agapito, Luis A, Li, Guodong, Kim, Hyun-Sik, Nardelli, Marco Buongiorno, Curtarolo, Stefano, Snyder, GJeffrey

“…Filled skutterudites R sub(x)Co sub(4)Sb sub(12) are excellent n-type thermoelectric materials owing to their high electronic mobility and high effective mass,…”
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Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites by Tang, Yinglu, Gibbs, Zachary M., Agapito, Luis A., Li, Guodong, Kim, Hyun-Sik, Nardelli, Marco Buongiorno, Curtarolo, Stefano, Snyder, G. Jeffrey

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Conductance model of gold-molecule-silicon and carbon nanotube-molecule-silicon junctions by Agapito, Luis A., Bautista, Eddy J., Seminario, Jorge M.

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Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions by Agapito, Luis A, Bernardi, Marco

“…Phys. Rev. B 97, 235146 (2018) The interaction between electrons and lattice vibrations determines key physical properties of materials, including their…”
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