Search Results - "Nardelli, Marco Buongiorno"

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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A systematic variational approach to band theory in a quantum computer by Sherbert, Kyle, Cerasoli, Frank, Buongiorno Nardelli, Marco

“…Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of…”
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The AFLOW standard for high-throughput materials science calculations by Calderon, Camilo E., Plata, Jose J., Toher, Cormac, Oses, Corey, Levy, Ohad, Fornari, Marco, Natan, Amir, Mehl, Michael J., Hart, Gus, Buongiorno Nardelli, Marco, Curtarolo, Stefano

“…[Display omitted] The Automatic-Flow (AFLOW) standard for the high-throughput construction of materials science electronic structure databases is described…”
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A RESTful API for exchanging materials data in the AFLOWLIB.org consortium by Taylor, Richard H., Rose, Frisco, Toher, Cormac, Levy, Ohad, Yang, Kesong, Buongiorno Nardelli, Marco, Curtarolo, Stefano

“…[Display omitted] •REST API implemented enabling materials data exchange in the AFLOWLIB.org consortium repositories.•Available data include formation…”
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PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials by Buongiorno Nardelli, Marco, Cerasoli, Frank T., Costa, Marcio, Curtarolo, Stefano, De Gennaro, Riccardo, Fornari, Marco, Liyanage, Laalitha, Supka, Andrew R., Wang, Haihang

“…[Display omitted] PAOFLOW is a utility for the analysis and characterization of materials properties from the output of electronic structure calculations. By…”
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Quantum algorithm for electronic band structures with local tight-binding orbitals by Sherbert, Kyle, Jayaraj, Anooja, Buongiorno Nardelli, Marco

“…While the main thrust of quantum computing research in materials science is to accurately measure the classically intractable electron correlation effects due…”
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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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Vibrational spectral fingerprinting for chemical recognition of biominerals by Calzolari, Arrigo, Pavan, Barbara, Curtarolo, Stefano, Buongiorno Nardelli, Marco, Fornari, Marco

“…Pathologies associated with calcified tissue, such as osteoporosis, demand in vivo and/or in situ spectroscopic analysis to assess the role of chemical…”
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Coordination corrected ab initio formation enthalpies by Friedrich, Rico, Usanmaz, Demet, Oses, Corey, Supka, Andrew, Fornari, Marco, Buongiorno Nardelli, Marco, Toher, Cormac, Curtarolo, Stefano

“…The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides)…”
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Modification of Molecular Spin Crossover in Ultrathin Films by Pronschinske, Alex, Chen, Yifeng, Lewis, Geoffrey F, Shultz, David A, Calzolari, Arrigo, Buongiorno Nardelli, Marco, Dougherty, Daniel B

“…Scanning tunneling microscopy and local conductance mapping show spin-state coexistence in bilayer films of Fe[(H2Bpz2)2bpy] on Au(111) that is independent of…”
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Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers by Calzolari, Arrigo, Chen, Yifeng, Lewis, Geoffrey F, Dougherty, Daniel B, Shultz, David, Buongiorno Nardelli, Marco

“…Using first principles calculations, we predict a complex multifunctional behavior in cobalt bis(dioxolene) valence tautomeric compounds. Molecular spin-state…”
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Discovery of higher-order topological insulators using the spin Hall conductivity as a topology signature by Costa, Marcio, Schleder, Gabriel R., Mera Acosta, Carlos, Padilha, Antonio C. M., Cerasoli, Frank, Buongiorno Nardelli, Marco, Fazzio, Adalberto

“…The discovery and realization of topological insulators, a phase of matter which hosts metallic boundary states when the d -dimension insulating bulk is…”
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High-Throughput Computational Search for Half-Metallic Oxides by Liyanage, Laalitha S I, Sławińska, Jagoda, Gopal, Priya, Curtarolo, Stefano, Fornari, Marco, Buongiorno Nardelli, Marco

“…Half metals are a peculiar class of ferromagnets that have a metallic density of states at the Fermi level in one spin channel and simultaneous semiconducting…”
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Two-Layer High-Throughput: Effective Mass Calculations Including Warping by Supka, Andrew, Mecholsky, Nicholas A., Buongiorno Nardelli, Marco, Curtarolo, Stefano, Fornari, Marco

“…In this paper, we perform two-layer high-throughput calculations. In the first layer, which involves changing the crystal structure and/or chemical…”
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Toward Realistic Amorphous Topological Insulators by Costa, Marcio, Schleder, Gabriel R, Buongiorno Nardelli, Marco, Lewenkopf, Caio, Fazzio, Adalberto

“…The topological properties of materials are, until now, associated with the features of their crystalline structure, although translational symmetry is not an…”
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A search model for topological insulators with high-throughput robustness descriptors by Yang, Kesong, Setyawan, Wahyu, Wang, Shidong, Buongiorno Nardelli, Marco, Curtarolo, Stefano

“…Topological insulators (TI) are becoming one of the most studied classes of novel materials because of their great potential for applications ranging from…”
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Controlling Topological States in Topological/Normal Insulator Heterostructures by Costa, Marcio, Costa, Antônio T, Freitas, Walter A, Schmidt, Tome M, Buongiorno Nardelli, Marco, Fazzio, Adalberto

“…We have performed a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures. On the…”
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High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model by Toher, Cormac, Plata, Jose J., Levy, Ohad, de Jong, Maarten, Asta, Mark, Nardelli, Marco Buongiorno, Curtarolo, Stefano

“…The quasiharmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational materials…”
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The high-throughput highway to computational materials design by Curtarolo, Stefano, Hart, Gus L. W., Nardelli, Marco Buongiorno, Mingo, Natalio, Sanvito, Stefano, Levy, Ohad

“…High-throughput computational approaches combining thermodynamic and electronic-structure methods with data mining and database construction are increasingly…”
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