Article
Materials Science, Ceramics
Naoyuki Kitamura, Takahiko Hayashido, Nana Matsushita, Kohei Fukumi, Hiroaki Uchiyama, Hiromitsu Kozuka
Summary: The viscoelastic behavior of alkali and alkaline earth aluminophosphate glasses was studied, and it was found that there are differences in the activation energy of the relaxation modulus between different series. Dynamic viscoelasticity measurements showed a difference in the dissociation energies of weak and strong bonds at the glass transition temperature.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Peter A. Schultz
Summary: This study presents a method for accurately calculating the surfaces of metals through slab calculations, utilizing an independently computed bulk reference to ensure convergent surface formation energies. The method also provides realistic uncertainties to understand the nonlinear divergence in surface formation energy with slab thickness. The accuracy of the method is demonstrated on relaxed, unreconstructed low-index aluminum surfaces with slabs up to 35 layers.
Article
Chemistry, Multidisciplinary
Andres Robles-Navarro, Paul Jerabek, Peter Schwerdtfeger
Summary: This study investigates the differences in crystalline structures between Group 1 and Group 11 elements using relativistic density functional theory. The results show that many-body effects, vibrational contributions, and dispersion interactions play a crucial role in explaining these differences.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Leonid Shirkov, Michal Tomza
Summary: The isotropic and anisotropic coefficients C-n(l,m) of long-range spherical expansion in the dispersion and induction intermolecular energies are calculated for complexes containing aromatic molecules and alkali or alkaline-earth-metal atoms. The properties of the aromatic molecules and alkali or alkaline-earth-metal atoms are obtained using response theory and analytical wavefunctions. The dispersion and induction coefficients with n > 6 are shown to be important for accurately predicting interaction energy in the van der Waals region at R approximate to 6 A. These long-range potentials are valuable for spectroscopic and scattering studies.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Kabery Barman, Bhabesh Ch Deka, Siddhartha Kr Purkayastha, Pradip Kr Bhattacharyya
Summary: The feasibility of sandwich and multidecker complexes between O-2 molecules and alkali/alkaline earth metals was analyzed using density functional theory (DFT). Strong interactions were confirmed by the high stabilization energy (SE) values in these complexes. The total SE increased with the size of the complexes, while the average SE exhibited an opposite trend. Solvent phase results indicated even stronger complexation when a dielectric solvent was used. NBO analysis showed charge transfer from the metal to the antibonding pi-orbital of O-2 upon complexation. The interaction was primarily covalent and thermodynamically favorable. TD-DFT calculations revealed a red shift in absorption maxima upon complexation, suggesting increased absorption in the visible region.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Mechanics
N. Shen, M. Y. Peng, S. -T. Gu, Y. -G. Hu
Summary: This study investigates the impact of progressive damage interphase on the overall behavior of spherical particulate composites by introducing a nonlinear stress-strain relationship. Through modeling and analysis, the critical macroscopic strain boundary associated with interface softening is determined, and the equivalent elastic properties of different bonding forms are derived. The global strength of the composite material is discussed through numerical examples.
Article
Chemistry, Physical
Angel H. H. Romero, Lourdes Gotopo, Gustavo Cabrera, Hugo Cerecetto
Summary: We demonstrate a convenient strategy to characterize the metal-ligand monoligation of alkali/alkaline earth metals (AMs) in solution through the modulation of intramolecular charge-transfer (ICT) in an excited ambidentate organic fluorophore. The fluorophore as a metal-binding probe combines various coordination functionalities and an ICT mechanism, resulting in selective and quantifiable fluorescence responses for different AM cations. The relative binding affinities and the binding preferences of AM cations are established based on the location in the Periodic Table, hardness property, and ionic radius, which are supported by DFT calculations. Our strategy opens up new possibilities for recognizing weak intermolecular interactions and designing selective AM-cation probes using an ICT-based fluorophore.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Zachary H. Aitken, Viacheslav Sorkin, Zhi Gen Yu, Shuai Chen, Zhaoxuan Wu, Yong-Wei Zhang
Summary: The research presents an approach to fitting MEAM interatomic potentials to key properties of metals, enabling more accurate simulations of the continuous mechanistic processes in pure fcc metals and predicting experimental values.
Article
Chemistry, Medicinal
Joao Morado, Paul N. Mortenson, J. Willem M. Nissink, Jonathan W. Essex, Chris-Kriton Skylaris
Summary: We present a comparative study on the performance of different molecular models in simulating the stability and properties of 10 gamma-fluorohydrins. The results show that the ANI-2x model tends to predict stronger hydrogen bonding and overstabilize global minima, while conventional force fields still play an important role in condensed-phase simulations. This study provides guidelines for the future development and application of force fields and machine learning potentials.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Subrata Jana, Sushant Kumar Behera, Szymon Smiga, Lucian A. Constantin, Prasanjit Samal
Summary: A new correlation energy functional compatible with the Tao-Mo semilocal functional has been proposed, showing improvement in most cases compared to the existing functional. The exchange-correction functional can solve difficult solid-state problems and has broad applicability in condensed matter physics and quantum chemistry.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Condensed Matter
Arghya Ghosh, Subrata Jana, Manish K. Niranjan, Sushant Kumar Behera, Lucian A. Constantin, Prasanjit Samal
Summary: This study finds that the meta-generalized gradient approximation (meta-GGA) obtained from the cuspless hydrogen density (MGGAC) performs well in understanding the electronic properties of chalcopyrites, with comparable bandgaps to state-of-the-art hybrid methods. The study also highlights the importance of the Pauli kinetic energy enhancement factor in describing the d electrons in chalcopyrites. Therefore, the MGGAC functional within semilocal approximations can be a better choice for studying chalcopyrites and other solid-state systems due to its superior performance and significantly low computational cost.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Bidyadhar Das, Madhusmita Sahoo, Abhilash Patra, Ashok K. Yadav, S. N. Jha, Prasanjit Samal, Kartik Senapati, Pratap K. Sahoo
Summary: This study explores the feasibility of using X-ray Absorption Spectroscopy (XAS) to track changes in the local bonding environment in NiBi3 and NiBi systems. The decomposition of NiBi3 into NiO and Bi during thermal annealing was successfully tracked through changes in structural and magnetization behavior, which correlated well with the findings from XAS. The study also revealed that NiO becomes the dominant phase at 500 degrees C annealing temperature, as confirmed by magnetic hysteresis measurements and XAS.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Meenakshi Talukdar, Sushant Kumar Behera, Subrata Jana, Prasanjit Samal, Pritam Deb
Summary: Engineering 2D heterostructures can enhance photocatalytic performance for dye degradation. This study analyzed the band alignment of a 2D/2D heterojunction and confirmed its desired type-II band alignment, which facilitates rapid separation of photogenerated carriers and efficient photocatalytic degradation.
ADVANCED MATERIALS INTERFACES
(2022)
Article
Chemistry, Physical
Subrata Jana, Lucian A. Constantin, Szymon Smiga, Prasanjit Samal
Summary: The reverse-engineered semilocal exchange hole model is useful for designing hybrid density functionals for challenging compounds. This method has important applications in materials science and has been validated.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Arghya Ghosh, Subrata Jana, Manish K. Niranjan, Fabien Tran, David Wimberger, Peter Blaha, Lucian A. Constantin, Prasanjit Samal
Summary: This study demonstrates that the use of the MGGAC method can accurately calculate the ground-state phase of MnO, consistent with results from high-level correlation methods. Additionally, the use of hybrid functionals (including Hartree-Fock exchange) can also yield the correct ground-state phase. These methods have the advantage of being computationally inexpensive when calculating the relative stability of antiferromagnetic transition-metal oxides.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Nanoscience & Nanotechnology
Gurupada Ghorai, Kalyan Ghosh, Bidyadhar Das, Subhashree Sahoo, Bikash Patra, Prasanjit Samal, Pratap K. Sahoo
Summary: Manipulating light at the sub-wavelength level is crucial for surface plasmon resonance (SPR) properties. Noble metals like Au and Ag are commonly used for SPR, but this study explores chromium (Cr) as an alternative plasmonic material. Cr micro-rods were synthesized and their plasmonic modes were observed using optical absorption and cathodoluminescence imaging spectroscopy. The observed emission peaks match the band transitions obtained from density functional theory calculations. These findings expand the range of plasmonic materials beyond noble metals for tunable plasmonic emissions in optical technology.
Article
Materials Science, Multidisciplinary
Kedar Sharma, Lionel Calmels, Dongzhe Li, Antoine Barbier, Remi Arras
Summary: In this study, the effects of structural point defects on electronic and magnetic properties of CoFe2O4 and NiFe2O4 materials were investigated using first-principles calculations. The results demonstrate that a deviation from the perfectly inverse cation distribution increases the magnetization and decreases the band gap at the Fermi level, while oxygen vacancies do not strongly affect the magnetization. Additionally, it was found that NiFe2O4 crystals with an excess of Ni cations can exhibit spin-polarized hole conductivity.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Physical
Subrata Jana, John M. M. Herbert
Summary: The methods for computing core-level ionization energies are evaluated and compared. The full core hole approach and Slater's transition concept are considered, with the latter showing mean errors of 0.3-0.4 eV compared to experiment. A shifted Slater transition method requiring only initial-state Kohn-Sham eigenvalues is found to be a simple and practical way to compute core-level binding energies. It is particularly useful for simulating transient x-ray experiments.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Subrata Jana, Lucian A. Constantin, Prasanjit Samal
Summary: We propose a realistic density functional approximation based on a semilocal indicator that exhibits good screening properties. The local band model shows remarkable density scaling behaviors and is applicable to various atoms. We introduce the LDAg correlation functional, which correctly calculates the correlation energy of atoms and shows improvement in ionization potential.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Subrata Jana, Arghya Ghosh, Lucian A. Constantin, Prasanjit Samal
Summary: A simple and effective screening parameter is constructed for the screened range-separated exchange-correlation hybrid functional based on the compressibility sum rule in the context of linear-response time-dependent density functional theory. When applied to the dielectric-dependent hybrid (DDH), it shows remarkable accuracy for bulk solids compared to parameters obtained from fitting with the model dielectric function or depending on the valence electron density of materials. The screening parameter developed in this study is simple, realistic, and physically appealing, and can be easily obtained using the average of the local Seitz radius over the unit-cell volume of the bulk solid. Furthermore, the constructed DDH demonstrates very good accuracy in energy band gaps, occupied d band positions, ionization potentials, optical properties of semiconductors and insulators, and geometries of bulk solids (equilibrium lattice constants and bulk moduli).
Article
Chemistry, Physical
Abhilash Patra, Bikash Patra, Prasanjit Samal
Summary: The study focuses on modifying exchange-correlation potentials to improve the prediction accuracy of material band gaps, indicating that the new potentials can better fit experimental values in some cases, particularly showing good performance in predicting the band structures of three-dimensional topological insulators.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
