@article{ISI:000359799600034,
 abstract = {The reported values of bandgap of rutile GeO2 calculated by the standard
density functional theory within local-density approximation
(LDA)/generalized gradient approximation (GGA) show a wide variation
(similar to 2 eV), whose origin remains unresolved. Here, we investigate
the reasons for this variation by studying the electronic structure of
rutile-GeO2 using many-body perturbation theory within the GW framework.
The bandgap as well as valence bandwidth at Gamma-point of rutile phase
shows a strong dependence on volume change, which is independent of
bandgap underestimation problem of LDA/GGA. This strong dependence
originates from a change in hybridization among O-p and Ge-(s and p)
orbitals. Furthermore, the parabolic nature of first conduction band
along X-Gamma-M direction changes towards a linear dispersion with
volume expansion. (C) 2015 AIP Publishing LLC.},
 article-number = {064703},
 author = {Samanta, Atanu and Jain, Manish and Singh, Abhishek K.},
 doi = {10.1063/1.4928526},
 eissn = {1089-7690},
 issn = {0021-9606},
 journal = {JOURNAL OF CHEMICAL PHYSICS},
 month = {AUG 14},
 number = {6},
 orcid-numbers = {Singh, Abhishek K/0000-0002-7631-6744
Jain, Manish/0000-0001-9329-6434
Samanta, Atanu/0000-0001-7918-2772},
 researcherid-numbers = {Singh, Abhishek K/C-2039-2009
Jain, Manish/A-8303-2010
},
 times-cited = {4},
 title = {Ultra-sensitive pressure dependence of bandgap of rutile-GeO2 revealed
by many body perturbation theory},
 unique-id = {ISI:000359799600034},
 volume = {143},
 year = {2015}
}