62 citations · 210 across the 13 of their papers we have counts for
13 papers
Multiscale Design of Au-Based Alloys for Improved Plasmon Delivery and Nanoheating in Near-Field Transducers
Okan K. Orhan, Frank Daniel Bello, Nicolás Abadía +3
Plasmonic near-field transducers (NFTs) play a key role in administering nanoscale heating for a number of applications ranging from medical devices to next generation data process…
GAP-DFT: A graph-based alchemical perturbation density functional theory for catalytic high-entropy alloys
Mohamed Hendy, Okan K. Orhan, Homin Shin +2
High-entropy alloys (HEAs) exhibit exceptional catalytic performance due to their complex surface structures. However, the vast number of active binding sites in HEAs, as opposed t…
Residual Stress Development in Lattice Mismatched Epitaxial Thin Films via Atomic and Molecular Layer Depositions
Musanna Galib, Okan K. Orhan, Jian Liu +1
Atomic and molecular layer deposition (ALD/MLD) coatings are promising solutions for preventing dendrite formation in aqueous and non-aqueous Li/Na/Zn metal batteries. Notably, alu…
Engineering ultra-strong Mg-Li-Al-based light-weight alloys from first principles
Okan K. Orhan, Mauricio Ponga
Light-weight alloys are essential pillars of transportation technologies. They also play a crucial role to achieve a more green and cost-effective aerospace technologies. Magnesium…
Short-ranged ordering for improved mean-field simulation of disordered media: insights from refractory-metal high-entropy alloy carbonitrides
Okan K. Orhan, Mewael Isiet, Mauricio Ponga +1
Multi-principal element materials (MPEMs) have been attracting a rapidly growing interest due to their exceptional performance under extreme conditions, from cryogenic conditions t…
Engineering Chemo-Mechanical Properties of Zn Surfaces via Alucone Coating
Musanna Galib, Okan K. Orhan, Mauricio Ponga
Aqueous zinc (Zn)-ion batteries (AZIB) are promising candidates for the next-generation energy store systems due to their high capacity and low cost. Despite their nominal performa…
Effects of the local chemical environment on vacancy diffusion in multi-principal element alloys
Mauricio Ponga, Mohamed Hendy, Okan K. Orhan +1
Multi-principal element alloys (MPEAs) are exciting systems showing remarkable properties compared to conventional materials due to their exceedingly large compositional space and…
Electronic effects on the radiation damage in high-entropy alloys
Okan K. Orhan, Mohamed Hendy, Mauricio Ponga
High-entropy alloys (HEAs) are exceptional candidates for radiation-resistant materials due to their complex local chemical environment and slow defect migration. Despite commonly…
Surface-plasmon properties of noble metals with exotic phases
Okan K. Orhan, Mauricio Ponga
Noble-metal nanoparticles have been the industry standard for plasmonic applications due to their highly populated plasmon generations. Despite their remarkable plasmonic performan…
First-principles Hubbard U and Hund's J corrected approximate density-functional theory predicts an accurate fundamental gap in rutile and anatase TiO2
Okan K. Orhan, David D. O'Regan
Titanium dioxide (TiO) presents a long-standing challenge for approximate Kohn-Sham density-functional theory (KS-DFT), as well as to its Hubbard-corrected extension, DFT+.…
Reproducibility in Calculations for Solids
Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano +13
Ab initio many-body perturbation theory within the approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids.…
Plasmonic performance of AuAgCu alloys from many-body perturbation theory
Okan K. Orhan, David D. O'Regan
We present a detailed appraisal of the optical and plasmonic properties of ordered alloys of the form AuAgCu, as predicted by means of first-principles many-b…
TDDFT+: Hubbard corrected approximate density-functional theory in the excited-state regime
Okan K. Orhan, David D. O'Regan
We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard (DFT+) method to the excited-state regime. This has the form of Hubbard correct…