Journal ArticleDOI
Hydrostatic pressure-tuning of thermoelectric properties of CsSnI3 perovskite by first-principles calculations
TLDR
In this article, the effects of hydrostatic pressure on the electronic and thermoelectric properties of n-type halide perovskite CsSnI3 have been investigated using first-principles approach with spin-orbit coupling included.About:
This article is published in Computational Materials Science.The article was published on 2022-01-01. It has received 10 citations till now. The article focuses on the topics: Thermoelectric effect & Band gap.read more
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Predicting the thermal conductivity of Bi2Te3-based thermoelectric energy materials: A machine learning approach
TL;DR: In this article , a decision tree regression (DTR) and support vector regression (SVR) models using both radial basis function (RBF) and polynomial kernels were developed.
Journal ArticleDOI
Predicting the Thermal Conductivity of Bi2te3-Based Thermoelectric Energy Materials: A Machine Learning Approach
Journal ArticleDOI
Tuning of graphitic carbon nitride (g-C3N4) for photocatalysis: A critical review
Y.S. Wudil,Umer F. Ahmad,Mohammed A. Gondal,Mohammed A. Al-Osta,Abdullah Almohammedi,Rabia Salihu Sa’id,Fawaz Hrahsheh,K. Haruna,Mohamed Jaffer Sadiq Mohamed +8 more
TL;DR: In this paper , the authors present the recent progress, perspectives, and persistent challenges in the development of g-C3N4-based photocatalytic materials, including metal and non-metal doping, co-doping, and heterojunction engineering.
Journal ArticleDOI
Applications of laser induced breakdown spectroscopy in geotechnical engineering: a critical review of recent developments, perspectives and challenges
O. A. Al-Najjar,Y.S. Wudil,Umar Firdous Ahmad,Omar S. Baghabra Al-Amoudi,Mohammed A. Al-Osta,Mohammed A. Gondal +5 more
TL;DR: In this paper , a review of the recent progress and challenges in applying laser-induced breakdown spectroscopy (LIBS) for geotechnical engineering applications is presented, which summarizes how LIBS works with different materials and its current uses in determining the physical or mechanical properties of soils.
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Structural, optoelectronic and thermoelectric properties of Cs-based fluoroperovskites CsMF3 (M= Ge, Sn or Pb)
TL;DR: In this article , the structural and optoelectronic properties of Cs-based fluoroperovskites CsMF 3 (M = Ge, Sn or Pb) were studied using the generalized gradient approximation of Perdew-burke-Ernzerhof (GGA-PBE) based on density functional theory (DFT) under the ABINIT code.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,A. Dal Corso,Stefano Fabris,Guido Fratesi,S. de Gironcoli,Ralph Gebauer,U. Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +32 more
TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
Journal ArticleDOI
First principles phonon calculations in materials science
Atsushi Togo,Isao Tanaka +1 more
TL;DR: In this paper, the authors demonstrate phonon properties with fundamental equations and show examples how the phonon calculations are applied in materials science, and demonstrate the importance of first principles phonon calculation in dynamical behaviors and thermal properties.
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BoltzTraP. A code for calculating band-structure dependent quantities
TL;DR: A program for calculating the semi-classic transport coefficients is described, based on a smoothed Fourier interpolation of the bands, which in principle should be exact within Boltzmann theory.