7.7k citations · 8.1k across the 13 of their papers we have counts for
14 papers
Advanced modeling of materials with PAOFLOW 2.0: New features and software design
Frank T. Cerasoli, Andrew R. Supka, Anooja Jayaraj +7
Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are no…
A systematic variational approach to band theory in a quantum computer
Kyle Sherbert, Frank Cerasoli, Marco Buongiorno Nardelli
Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms…
Hyperbolic metamaterials with extreme mechanical hardness
Arrigo Calzolari, Alessandra Catellani, Marco Buongiorno Nardelli +1
Hyperbolic metamaterials (HMMs) are highly anisotropic optical materials that behave as metals or as dielectrics depending on the direction of propagation of light. They are becomi…
Discovery of Higher-Order Topological Insulators using the Spin Hall Conductivity as a Topology Signature
Marcio Costa, Gabriel R. Schleder, Carlos Mera Acosta +4
The discovery and realization of topological insulators, a phase of matter which hosts metallic boundary states when the -dimension insulating bulk is confined to ()-dimens…
Quantum computation of silicon electronic band structure
Frank T. Cerasoli, Kyle Sherbert, Jagoda Sławińska +1
Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic…
Toward Realistic Amorphous Topological Insulators
Marcio Costa, Gabriel R. Schleder, Marco Buongiorno Nardelli +2
The topological properties of materials are, until now, associated with the features of their crystalline structure, although translational symmetry is not an explicit requirement…
Ultrathin SnTe films as a route towards all-in-one spintronics devices
Jagoda Sławińska, Frank T. Cerasoli, Priya Gopal +3
Spin transistors based on a semiconducting channel attached to ferromagnetic electrodes suffer from fast spin decay and extremely low spin injection/detection efficiencies. Here, w…
Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe
H. Wang, P. Gopal, S. Picozzi +3
Ferroelectric Rashba semiconductors (FERSC) have recently emerged as a promising class of spintronics materials. The peculiar coupling between spin and polar degrees of freedom res…
Coordination corrected ab initio formation enthalpies
Rico Friedrich, Demet Usanmaz, Corey Oses +5
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) standard density func…
Giant spin Hall Effect in two-dimensional monochalcogenides
Jagoda Slawinska, Frank T. Cerasoli, Haihang Wang +5
One of the most exciting properties of two dimensional materials is their sensitivity to external tuning of the electronic properties, for example via electric field or strain. Rec…
AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
Pinku Nath, Demet Usanmaz, David Hicks +5
Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting t…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
Improved electronic structure and magnetic exchange interactions in transition metal oxides
Priya Gopal, Riccardo De Gennaro, Marta S. Gusmao +5
We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. ACBN0 is a fast, ac…
Formation and properties of astrophysical carbonaceous dust. I: ab-initio calculations of the configuration and binding energies of small carbon clusters
Christopher Mauney, Marco Buongiorno Nardelli, Davide Lazzati
The binding energies of n < 100 carbon clusters are calculated using the ab-initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using s…