Zobrazeno 1 - 10
of 235
pro vyhledávání: '"Ceresoli, Davide"'
Autor:
Linnemann, Carl Jonas, Ehrenreich-Petersen, Emma, Ceresoli, Davide, Fedotenko, Timofey, Kantor, Innokenty, Jørgensen, Mads Ry Vogel, Bremholm, Martin
Publikováno v:
Journal of Alloys and Compounds 1003, 175457 (2024)
In this study, high pressure synchrotron powder X-ray diffraction is used to investigate the compression of two high pressure polymorphs of \ce{CrSb2}. The first is the \ce{CuAl2}-type polymorph with an eight-fold coordinated Cr, which can be quenche
Externí odkaz:
http://arxiv.org/abs/2407.17136
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 principles. We make reasonable approximations: we use the Constant Relaxati
Externí odkaz:
http://arxiv.org/abs/2212.10848
Publikováno v:
In FlatChem September 2024 47
Autor:
Cerasoli, Frank T., Supka, Andrew R., Jayaraj, Anooja, Costa, Marcio, Siloi, Ilaria, Sławińska, Jagoda, Curtarolo, Stefano, Fornari, Marco, Ceresoli, Davide, Nardelli, Marco Buongiorno
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 not accessible in standard first principles packages. PAOFLOW is a softw
Externí odkaz:
http://arxiv.org/abs/2107.13026
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 superconductivity is still debated, most materials showing high Tc contain hi
Externí odkaz:
http://arxiv.org/abs/2105.05124
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 of sDFT are the nonadditive kinetic energy and exchange-correlation f
Externí odkaz:
http://arxiv.org/abs/2103.07556
Transition metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here we focus on yttrium dinitride (YN$_{2}$) and its formation and structural transition under pressur
Externí odkaz:
http://arxiv.org/abs/2012.09576
Publikováno v:
J. Comp. Theo. Chem. 18, 1188 (2019)
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 carefully designed ligands allows the fine tuning of the emission frequenc
Externí odkaz:
http://arxiv.org/abs/2001.01959
Publikováno v:
Chemistry of Materials 31, 2269 (2019)
We report a detailed ab-initio study of the of the microscopic degradation mechanism of FIrpic, a popular blue emitter in OLED devices. We simulate the \emph{operando} conditions of FIrpic by adding an electron-hole pair (exciton) to the system. We p
Externí odkaz:
http://arxiv.org/abs/1912.02062
Autor:
Penconi, Marta, Cazzaniga, Marco, Panzeri, Walter, Mele, Andrea, Cargnoni, Fausto, Ceresoli, Davide, Bossi, Alberto
Publikováno v:
Chemistry of Materials 31, 2277 (2019)
The impact of organic light emitting diodes (OLEDs) in modern life is witnessed by their wide employment in full-color, energy-saving, flat panel displays and smart-screens; a bright future is likewise expected in the field of solid state lighting. C
Externí odkaz:
http://arxiv.org/abs/1912.01985