scholarly journals Spin susceptibility and electron-phonon coupling of two-dimensional materials by range-separated hybrid density functionals: Case study ofLixZrNCl

2016 ◽  
Vol 94 (3) ◽  
Author(s):  
Betül Pamuk ◽  
Jacopo Baima ◽  
Roberto Dovesi ◽  
Matteo Calandra ◽  
Francesco Mauri
Keyword(s):  
Spin Susceptibility ◽  
Two Dimensional ◽  
Density Functionals ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Two Dimensional Materials

Effects of spin-phonon coupling on two-dimensional ferromagnetic semiconductors: a case study of iron and ruthenium trihalides

Nanoscale ◽  
2021 ◽  
Author(s):  
Yinqiao Liu ◽  
Qinxi Liu ◽  
Ying Liu ◽  
Xue Jiang ◽  
Xiaoliang Zhang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Data Security ◽  
Thermal Transport ◽  
Magnetic Semiconductors ◽  
Ferromagnetic Semiconductors ◽  
Two Dimensional ◽  
Phonon Coupling ◽  
Thermal Transport Properties

The contributions of spin-phonon coupling (SPC) to spin and thermal transport properties are important in the emerging two-dimensional (2D) magnetic semiconductors and are relevant for the data security and working...

scholarly journals Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Xu Zhang ◽  
Hoang Nguyen ◽  
Jeffrey T. Paci ◽  
Subramanian K. R. S. Sankaranarayanan ◽  
Jose L. Mendoza-Cortes ◽  
...  
Keyword(s):  
Large Deformation ◽  
Functional Form ◽  
Principal Component ◽  
Interatomic Potentials ◽  
Two Dimensional ◽  
Multi Objective ◽  
Multi Objective Genetic Algorithm ◽  
Two Dimensional Materials ◽  
Definition Of

AbstractThis investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation pathways. It incorporates a multi-objective genetic algorithm, training and screening property sets, and correlation and principal component analyses. The framework enables iterative definition of properties in the training and screening sets, guided by correlation relationships between properties, aiming to achieve optimal parametrizations for properties of interest. Specifically, the performance of increasingly complex potentials, Buckingham, Stillinger-Weber, Tersoff, and modified reactive empirical bond-order potentials are compared. Using MoSe2 as a case study, we demonstrate good reproducibility of training/screening properties and superior transferability. For MoSe2, the best performance is achieved using the Tersoff potential, which is ascribed to its apparent higher flexibility embedded in its functional form. These results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials.

scholarly journals Comment on “Electron-phonon coupling in two-dimensional silicene and germanene”

2017 ◽  
Vol 96 (4) ◽  
Author(s):  
M. E. Cifuentes-Quintal ◽  
O. de la Peña-Seaman ◽  
R. de Coss
Keyword(s):  
Two Dimensional ◽  
Phonon Coupling ◽  
Electron Phonon Coupling

Two-dimensional electronic spectroscopy of anharmonic molecular potentials

2018 ◽  
Vol 20 (3) ◽  
pp. 1642-1652 ◽  
Author(s):  
André Anda ◽  
Darius Abramavičius ◽  
Thorsten Hansen
Keyword(s):  
Electronic Spectroscopy ◽  
Two Dimensional ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Phonon Dynamics ◽  
Molecular Potentials

Two-dimensional electronic spectroscopy (2DES) is a powerful tool in the study of coupled electron–phonon dynamics, yet very little is known about how nonlinearities in the electron–phonon coupling, arising from anharmonicities in the nuclear potentials, affect the spectra.

Anisotropic electron-phonon coupling on a two-dimensional circular Fermi contour

2009 ◽  
Vol 80 (24) ◽  
Author(s):  
TeYu Chien ◽  
Emile D. L. Rienks ◽  
Maria Fuglsang Jensen ◽  
Philip Hofmann ◽  
E. W. Plummer
Keyword(s):  
Two Dimensional ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Fermi Contour
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