Lower and Upper Bound Estimates of Material Properties of Pristine Graphene: Using Quantum Espresso

Chaitanya Sagar, T and Chinthapenta, Viswanath (2017) Lower and Upper Bound Estimates of Material Properties of Pristine Graphene: Using Quantum Espresso. In: Advances in Structural Integrity. Springer, Singapore, pp. 253-265. ISBN 978-981-10-7197-3

Full text not available from this repository. (Request a copy)


In this paper, the basic groundstate (T = 0) properties of pristine graphene are calculated using first principles with the aid of Quantum Espresso (QE). QE software suite is a tool based on ab initio quantum chemistry methods to obtain the electronic structure for materials modeling. It is an open source package built basing on the formalism of density functional theory (DFT). Using QE, the band structure, cohesive energy, and second-order elastic constants are estimated for a pristine graphene. Upper bound estimates based on the generalized gradient approximation (GGA) and lower bound estimates based on local density approximation (LDA) are obtained. The cohesive energy is found to be −7.917 eV/atom using LDA and −5.673 eV/atom using GGA. Further, the elastic properties are determined using a post-processing tool ElaStic. The second-order elastic stiffness C 11 is found to be 491.5, and 506.7 GPa using LDA and GGA approaches, respectively.

[error in script]
IITH Creators:
IITH CreatorsORCiD
Chinthapenta, ViswanathUNSPECIFIED
Item Type: Book Section
Subjects: Physics > Mechanical and aerospace
Divisions: Department of Mechanical & Aerospace Engineering
Depositing User: Team Library
Date Deposited: 24 Apr 2019 09:04
Last Modified: 24 Apr 2019 09:04
URI: http://raiith.iith.ac.in/id/eprint/5013
Publisher URL: http://doi.org/10.1007/978-981-10-7197-3_22
Related URLs:

Actions (login required)

View Item View Item
Statistics for RAIITH ePrint 5013 Statistics for this ePrint Item