Výsledky vyhledávání - "Borlido, Pedro"

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Searching for ductile superconducting Heusler X2YZ compounds

Autor: Hoffmann, Noah, Cerqueira, Tiago F. T., Borlido, Pedro, Sanna, Antonio, Schmidt, Jonathan, Marques, Miguel A. L.

Heusler compounds have always attracted a great deal of attention from researchers thanks to a wealth of interesting properties for technological applications. They are intermetallic ductile compounds, and some of them have been found to be supercond

Externí odkaz: http://arxiv.org/abs/2306.04439

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Large-scale machine-learning-assisted exploration of the whole materials space

Autor: Schmidt, Jonathan, Hoffmann, Noah, Wang, Hai-Chen, Borlido, Pedro, Carriço, Pedro J. M. A., Cerqueira, Tiago F. T., Botti, Silvana, Marques, Miguel A. L.

Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials exhibited, however

Externí odkaz: http://arxiv.org/abs/2210.00579

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Ensemble averages of ab initio optical, transport, and thermoelectric properties of hexagonal Si$_x$Ge$_{1-x}$ alloys

Autor: Borlido, Pedro, Bechstedt, Friedhelm, Botti, Silvana, Rödl, Claudia

We present a comprehensive first-principles investigation of optical, transport, and thermoelectric properties of pure and doped hexagonal Si$_x$Ge$_{1-x}$ alloys based on density-functional theory calculations, the Boltzmann transport equation, and

Externí odkaz: http://arxiv.org/abs/2205.12612

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Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals

Autor: Tran, Fabien, Doumont, Jan, Kalantari, Leila, Blaha, Peter, Rauch, Tomáš, Borlido, Pedro, Botti, Silvana, Marques, Miguel A. L., Patra, Abhilash, Jana, Subrata, Samal, Prasanjit

Publikováno v: J. Chem. Phys. 155, 104103 (2021)

The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized gradient appro

Externí odkaz: http://arxiv.org/abs/2105.12167

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From pseudo-direct hexagonal germanium to direct silicon-germanium alloys

Autor: Borlido, Pedro, Suckert, Jens Renè, Furthmüller, Jürgen, Bechstedt, Friedhelm, Botti, Silvana, Rödl, Claudia

We present ab initio calculations of the electronic and optical properties of hexagonal SiGe alloys in the lonsdaleite structure. Lattice constants and electronic band structures in excellent agreement with experiment are obtained using density-funct

Externí odkaz: http://arxiv.org/abs/2105.01980

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Validation of pseudopotential calculations for the electronic band gap of solids

Autor: Borlido, Pedro, Doumont, Jan, Tran, Fabien, Marques, Miguel, Botti, Silvana

Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic calculations using f

Externí odkaz: http://arxiv.org/abs/2003.10177

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