From the 1 of 43 linked papers with an AI index.
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43 papers
Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)
Paul O. Adebambo, Gboyega A. Adebayo, Roberto Guerra +1
In this work we calculate the thermoelectric figure of merit of XHfPb (X= Ni, Pd, and Pt) by computing the both the power factor and the lattice thermal conductivity by first princ…
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…
Electronic Polarizability Induced Cooper-like Pairing and Energy Gap in High-Tc superconductors
Yizhak Yacoby, Davide Ceresoli, Livia Giordano +1
High temperature superconducting materials have been known since the pioneering work of Bednorz and Mueller in 1986. While the microscopic mechanism responsible for high Tc superco…
eQE 2.0: Subsystem DFT Beyond GGA Functionals
Wenhui Mi, Xuecheng Shao, Alessandro Genova +2
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients…
High pressure computational search of trivalent lanthanide di-nitrides
Francesca Menescardi, Emma Ehrenreich-Petersen, Davide Ceresoli
Transition metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here we focus on yttrium dinitrid…
Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes
Marco Cazzaniga, Fausto Cargnoni, Marta Penconi +2
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by care…