136 citations · 395 across the 9 of their papers we have counts for
9 papers
Finite-temperature bulk moduli from an EOS-based Grüneisen function
Çetin Kılıç
An equation-of-state (EOS)-based construction of the Grüneisen function is developed and assessed through predictions of finite-temperature bulk moduli. In this approach, the volum…
Combining graph deep learning and London dispersion interatomic potentials: A case study on pnictogen chalcohalides
Çetin Kılıç, Sümeyra Güler-Kılıç
Machine-learning interatomic potential models based on graph neural network architectures have the potential to make atomistic materials modeling widely accessible due to their com…
Pressure dependence of the band-gap energy in BiTeI
Sümeyra Güler-Kılıç, Çetin Kılıç
The evolution of the electronic structure of BiTeI, a layered semiconductor with a van der Waals gap, under compression is studied by employing semilocal and dispersion-corrected d…
Nanocrystal energetics via quantum similarity measures
M İ Törehan Balta, Çetin Kılıç
We first develop a descriptor-based representation of atomic environments by devising two local similarity indices defined from an atom-partitioned quantum-chemical descriptor. The…
Combined hybrid functional and DFT+ calculations for metal chalcogenides
Mehmet Aras, Çetin Kılıç
In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard param…
Reversible Band Gap Engineering in Carbon Nanotubes by Radial Deformation
O. Gulseren, T. Yildirim, S. Ciraci +1
We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first prin…
Variable and reversible quantum structures on a single carbon nanotube
C. Kilic, S. Ciraci, O. Gulseren +1
The band gap of a semiconducting single wall carbon nanotube decreases and eventually vanishes leading to metalization as a result of increasing radial deformation. This sets in a…
Pressure-Induced Interlinking of Carbon Nanotubes
T. Yildirim, O. Gulseren, C. Kilic +1
We predict new forms of carbon consisting of one and two dimensional networks of interlinked single wall carbon nanotubes, some of which are energetically more stable than van der…
Quantum point contact on graphite surface
C. Kilic, H. Mehrez, S. Ciraci
The conductance through a quantum point contact created by a sharp and hard metal tip on the graphite surface has features which to our knowledge have not been encountered so far i…