31 citations · 120 across the 25 of their papers we have counts for
21 papers · 1 filter
Fully Automated Wannier Disentanglement via Projectability Selection in Gaussian and Augmented Plane-Wave Frameworks
William P. Comaskey, Jose L. Mendoza-Cortes
Constructing the frozen manifold for entangled bands requires balancing exact reproduction of the target bands with sufficient variational freedom to build a well-localized subspac…
Can Strain or Anion Interchange Make an Unstable Structure Stable? Energetics, Lattice Dynamics and Strain-Tunable Band Gaps of Lithium Chalcohalide Antiperovskites (Li) and their Anion Interchange Variants (Li)
Ismail A. Buliyaminu, Ehsan Gowdini, Phillip Duxbury +1
Lithium chalcohalide antiperovskites are a promising, non-toxic alternative to lead halide perovskites, with potential as solid electrolytes for Li-ion batteries. we computationall…
How Does Intercalation Reshape Layered Structures? A First-Principles Study of Sodium Insertion in Layered Potassium Birnessite
Adriana Lee Punaro, Daniel Maldonado-Lopez, Jorge L. Cholula-Díaz +2
This study presents a first-principles study at the level of hybrid-level density functional theory of the sodium intercalation process in a layered potassium birnessite (a layered…
Ferrocene-functionalized covalent organic framework exceeding the ultimate hydrogen storage targets: a first-principles multiscale computational study
Marcus Djokic, Jose L. Mendoza-Cortes
The development of efficient hydrogen storage materials is crucial for advancing the hydrogen economy and meeting the U.S. Department of Energy's targets of 6.5 wt% and 50 g H<sub>…
A first-principles theoretical study on two-dimensional MX and MX metal halides: bandgap engineering, magnetism, and catalytic descriptors
Yu-Hsiu Lin, Daniel Maldonado-Lopez, Jose L. Mendoza-Cortes
Metal halides, particularly MX and MX compounds (where M represents metal elements and X = F, Cl, Br, I), have attracted significant interest due to their diverse electronic an…
Enhanced activity in layered-metal-oxide-based oxygen evolution catalysts by layer-by-layer modulation of metal ion identity
Ran Ding, Daniel Maldonado-Lopez, Jacob E. Henebry +2
Few-layered potassium nickel and cobalt oxides show drastic differences in catalytic activity based on metal ion preorganization. Uniform compositions $[(\mathrm{CoO}_2/\mathrm{K})…
Terahertz control of surface topology probed with subatomic resolution
Vedran Jelic, Stefanie Adams, Daniel Maldonado-Lopez +4
Light-induced phase transitions offer a method to dynamically modulate topological states in bulk complex materials. Yet, next-generation devices demand nanoscale architectures wit…
Beyond Lithium-Ion Batteries: Are Effective Electrodes Possible for Alkaline and Other Alkali Elements? Exploring Ion Intercalation in Surface-Modified Few-Layer Graphene and Examining Layer Quantity and Stages
Yu-Hsiu Lin, Jose L. Mendoza-Cortes
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinat…
How Can We Engineer Electronic Transitions Through Twisting and Stacking in TMDC Bilayers and Heterostructures? A First-Principles Approach
Yu-Hsiu Lin, William P. Comaskey, Jose L. Mendoza-Cortes
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX transition metal dichalcogenides (TMDCs) (M = Mo…
Spin Current Density Functional Theory of the Quantum Spin-Hall Phase
William P. Comaskey, Filippo Bodo, Alessandro Erba +2
The spin current density functional theory (SCDFT) is the generalization of the standard DFT to treat a fermionic system embedded in the effective external field produced by the sp…
The Quantum Nature in the Interaction of Molecular Hydrogen with Porous Materials: Implications for Practical Hydrogen Storage
Srimanta Pakhira, Jose L. Mendoza-Cortes
The storage of hydrogen (H) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H storage at mild condition remain…
Understanding disorder in 2D materials: the case of carbon doping of Silicene
Ricardo Pablo-Pedro, Miguel Angel Magana-Fuentes, Marcelo Videa +4
We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations.…
Designing a path towards superconductivity through magnetic exchange in transition-metal intercalated bilayer graphene
Kevin P. Lucht, A. D. Mahabir, A. Alcantara +3
This study examines the potential of superconductivity in transition metal (TM) intercalated bilayer graphene through a systematic study of the electronic and magnetic properties.…
Tuning the Dirac Cone of Bilayer and Bulk Structure Graphene by Intercalating First Row Transition Metals using First Principles Calculations
Srimanta Pakhira, Jose L. Mendoza-Cortes
Modern nanoscience has focused on two-dimensional (2D) layer structure materials which have garnered tremendous attention due to their unique physical, chemical and electronic prop…
Exploring Low Internal Reorganization Energies for Silicene Nanoclusters
Ricardo Pablo-Pedro, Hector Lopez-Rios, Jose-L Mendoza-Cortes +4
High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT calculations to predict small reo…
Iron Intercalation in Covalent-Organic Frameworks: A Promising Approach for Semiconductors
Srimanta Pakhira, Kevin P. Lucht, Jose L. Mendoza-Cortes
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-c…
Dirac Cone in two dimensional bilayer graphene by intercalation with V, Nb, and Ta transition metals
Srimanta Pakhira, Kevin P. Lucht, Jose L. Mendoza-Cortes
Bilayer graphene (BLG) is semiconductor whose band gap and properties can be tuned by various methods such as doping or applying gate voltage. Here, we show how to tune electronic…
Iron Intercalated Covalent-Organic Frameworks: First Crystalline Porous Thermoelectric Materials
Srimanta Pakhira, Kevin P. Lucht, Jose L. Mendoza-Cortes
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-c…
Low temperature synthesis of heterostructures of transition metal dichalcogenide alloys (WxMo1-xS2) and graphene with superior catalytic performance for hydrogen evolution
Yu Lei, Srimanta Pakhira, Kazunori Fujisawa +12
Large-area (cm) films of vertical heterostructures formed by alternating graphene and transition-metal dichalcogenide(TMD) alloys are obtained by wet chemical routes foll…
An Alternative Strategy to Control the Electronic Properties of Bilayer Graphene: Semi-metal to Metal Transition and a 2D Material with Dirac Cone
Srimanta Pakhira, Kevin P. Lucht, Jose L. Mendoza-Cortes
The AB-stacked bilayer graphene (BLG) is a pure semiconductor whose band gap and properties can be tuned by various methods such as doping or applying gate voltage. Here we show an…
General Theory of Absorption in Porous Materials: The Restricted Multilayer Theory
Alexander A. Aduenko, Andy Murray, Jose L. Mendoza-Cortes
In this paper we present an approach for the generalization of adsorption of light gases in porous materials. This new theory goes beyond the Langmuir and BET theories, which are t…