Article
Chemistry, Physical
Pooja K. Joshi, Deepika Mali, Kishor Kumar, Gunjan Arora, N. L. Heda, B. L. Ahuja
Summary: This study reports the electron momentum densities of PbTi1-xZrxO3 (x = 0, 0.4 and 1) measured using high energy Cs-137 Compton spectrometer and computes the theoretical Compton profiles and electronic structure using the linear combination of atomic orbitals method. The differences between experimental and theoretical CPs suggest that the hybrid scheme (WC1LYP) is more suitable for such materials. Experimental CPs indicate a more covalent character of PbTiO3 compared to PbTi0.6Zr0.4O3 and PbZrO3, in accordance with the Mulliken's population charge reorganization data.
RADIATION PHYSICS AND CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Pooja K. Joshi, Kishor Kumar, Deepika Mali, Gunjan Arora, Lekhraj Meena, B. L. Ahuja
Summary: Electronic structures and theoretical momentum densities of LiNbO3 and LiTaO3 were analyzed using the LCAO scheme, with various density functionals applied to calculate energy bands and density of states. The WC1LYP hybrid functional showed better agreement with experimental data and was recommended for use in ferroelectrics. Additionally, covalent character differences between LiNbO3 and LiTaO3 were observed through electron density analysis.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Nuclear Science & Technology
Junghwan Park, Yong Suk Choi, Junhyuck Kim, Jeongmook Lee, Tae Jun Kim, Young-Sang Youn, Sang Ho Lim, Jong-Yun Kim
Summary: A new Compton scattering X-ray radiation method was proposed for real-time, non-contact measurement of organic film thickness. X-ray fluorescence and Compton scattering showed good correlations with organic film thickness, with potential applications across different thickness ranges.
NUCLEAR ENGINEERING AND TECHNOLOGY
(2021)
Article
Chemistry, Physical
Deepika Mali, Kishor Kumar, Pawan K. Jangid, Gunjan Arora, B. L. Ahuja
Summary: Compton spectroscopy measurements on tantalum dichalcogenide TaS0.5Se1.5 were conducted using a 100 mCi Am-241 ?-ray Compton spectrometer. Experimental Compton profile (CP) was compared with computed results, showing that CP based on a hybrid functional was in better accordance with the experimental CP. The metallic behavior of TaS0.5Se1.5 was discussed in terms of energy bands and density of states, with the 5d states of Ta dominating around the Fermi level.
RADIATION PHYSICS AND CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
N. L. Heda, Hukmi Chand Suthar, Kishor Kumar, Ushma Ahuja, B. L. Ahuja
Summary: The Compton profiles (CPs) of TM2O3 (TM = Ti, V, and Cr) were measured using a Compton spectrometer. The experimental and theoretical results showed that the hybrid density functional theory (DFT) schemes B3LYP and PBESOL0 performed better in describing the properties of TM2O3 compounds compared to pure DFT. The spin energy bands and density of states (DOS) confirmed the metallic nature of all three compounds, while Ti2O3 and V2O3 showed peculiar semiconducting behavior and half-metallic character. The charge transfer analysis showed a dominance of ionic nature in these oxides. The normalized CPs indicated that the delocalization of 3d electrons in oxide environment followed the sequence Cr -> V -> Ti, contrasting their behavior in elemental-free atom environment.
BULLETIN OF MATERIALS SCIENCE
(2023)
Review
Chemistry, Multidisciplinary
Nicholas A. Besley
Summary: The availability of X-ray light sources with increased resolution and intensity has provided a foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of core electrons to probe fundamental chemical, physical, and biological processes. Quantum chemical calculations, particularly density functional theory (DFT) and time-dependent density functional theory (TDDFT), play a critical role in the analysis of experimental measurements. Current developments in applying DFT and TDDFT to study key X-ray spectroscopy techniques are presented, along with insights into the achievable accuracy and challenges in modeling core electron spectroscopy with DFT.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2021)
Article
Chemistry, Physical
Zhuanfang Jing, Yongquan Zhou, Wenqian Zhang, Toshio Yamaguchi, Koji Yoshida, Guangguo Wang, Li Han
Summary: Wide angle X-ray scattering (WAXS) and density functional theory (DFT) were used to study the structures of aqueous 18-crown-6/CsCl solutions. The results showed the formation of strong hydrogen bonds between 18-crown-6 and Cs+. The hydration of the 18-crown-6/Cs+ complex was found to decrease with increasing CsCl concentration in the solution.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Physics, Multidisciplinary
B. Kettle, A. Aquila, S. Boutet, P. H. Bucksbaum, G. Carini, Y. Feng, E. Gamboa, S. Ghimire, S. Glenzer, P. Hart, J. B. Hastings, T. Henighan, M. Hunter, J. Koglin, M. Kozina, H. Liu, M. J. MacDonald, M. Trigo, D. A. Reis, M. Fuchs
Summary: X-ray free-electron lasers can generate radiation pulses with extreme peak intensities at short wavelengths, enabling studies of nonlinear interactions in a regime of high fields and non-relativistic ponderomotive potential. Recent observations in the hard x-ray regime include x-ray-optical sum-frequency generation, x-ray second harmonic generation, and two-photon Compton scattering, revealing differences in nonlinear interactions from those at optical frequencies. Nonlinear oscillations of quasi-free electrons are believed to play a significant role in x-ray nonlinearities beyond atomic resonances. Unexpected results in 2PCS measurements suggest a potential scattering process involving the whole atom, not just quasi-free electrons.
NEW JOURNAL OF PHYSICS
(2021)
Article
Physics, Multidisciplinary
B. H. Schaap, T. D. C. de Vos, P. W. Smorenburg, O. J. Luiten
Summary: This study investigates the photon yield of superradiant inverse Compton scattering using a classical electrodynamics approach. It shows that the superradiant yield is limited by the transverse size of the electron bunches, but can be greatly increased by increasing the electron beam energy and introducing an oblique scattering geometry.
NEW JOURNAL OF PHYSICS
(2022)
Article
Astronomy & Astrophysics
Hossein Niyazi, Andrei Alexandru, Frank X. Lee, Michael Lujan
Summary: In this study, the charged pion electric polarizability was calculated using the background field method, with lattice QCD correlators fitted using correlators derived from an effective model to extract the mass shift induced by the electric field. The methodology outlined aimed to ensure that the results are invariant under gauge transformations of the background field. The method was successfully applied to four N-f = 2 dynamical ensembles to extract a (pi)+/- at a pion mass of 315 MeV.
Article
Physics, Multidisciplinary
Peco Myint, Karl F. Ludwig, Lutz Wiegart, Yugang Zhang, Andrei Fluerasu, Xiaozhi Zhang, Randall L. Headrick
Summary: In investigating the self-organized ion-beam nanopatterning of silicon using coherent x-ray scattering, a relationship similar to de Gennes narrowing is discovered. However, unlike the classic phenomenon, the dynamic surface exhibits a wide range of behaviors with compressed exponential relaxation at lengths corresponding to the dominant structural motif. This behavior is attributed to the morphological persistence of the self-organized surface ripple patterns.
PHYSICAL REVIEW LETTERS
(2021)
Article
Physics, Multidisciplinary
Sayantika Bhowal, Stephen P. Collins, Nicola A. Spaldin
Summary: Hidden k-space magnetoelectric multipoles exist in nonmagnetic systems with broken space-inversion symmetry, which can be detected and manipulated using magnetic Compton scattering and electric fields. This provides an experimental approach for directly measuring and tuning hidden properties.
PHYSICAL REVIEW LETTERS
(2022)
Article
Nuclear Science & Technology
Jian-Xin Wang, Kui Zhou, Peng Li, De-Xin Xiao, Li-Jun Shan, Xu-Ming Shen, Yu Liu, Zheng Zhou, Han-Bin Wang, Dai Wu
Summary: We report the design and simulation progress of a high-brightness S-band photo-injector with a ballistic bunching scheme for an inverse Compton scattering X-ray source. By adding a short standing-wave buncher, the electron bunches can be compressed to the sub-picosecond level with limited RF power. Beam dynamics analysis and simulations show that fine tuning of the focusing strength can generate a well-compensated transverse emittance. The feasibility of this scheme will facilitate the implementation of an ultrashort pulse mode X-ray source.
NUCLEAR SCIENCE AND TECHNIQUES
(2022)
Article
Chemistry, Physical
Chu Lun Alex Leung, Matthew D. Wilson, Thomas Connolley, Stephen P. Collins, Oxana Magdysyuk, Matthieu N. Boone, Kosuke Suzuki, Matthew C. Veale, Enzo Liotti, Frederic Van Assche, Andrew Lui, Chun Huang
Summary: Increasing electrode thickness is considered as a potential method to improve energy density in Li ion batteries. However, the diffusion of Li+ ions during (dis)charge, especially at higher rates, limits the realizable capacity and rate capability. Visualizing and quantifying Li+ chemical stoichiometry distribution inside the electrode within commercially standard battery geometry is still challenging. In this study, the distribution of Li+ chemical stoichiometry in the electrode microstructure of a working coin cell battery is mapped using innovative in situ correlative full-field X-ray Compton scattering imaging (XCS-I) and X-ray computed tomography (XCT).
MATERIALS TODAY ENERGY
(2023)
Article
Chemistry, Multidisciplinary
Tetsuya Miyazawa, Naruki Tsuji, Daiki Fujioka, Takuma Kaneko, Yuki Mizuno, Yoshiharu Uchimoto, Hideto Imai, Yoshiharu Sakurai
Summary: Compton scattering imaging provides a non-destructive method to visualize the behavior of liquid water in an operating electrochemical device, showing a correlation with current density and catalyst quantity.
APPLIED SCIENCES-BASEL
(2023)
Article
Chemistry, Physical
S. Gupta, N. Patel, R. Fernandes, R. Kadrekar, Alpa Dashora, A. K. Yadav, D. Bhattacharyya, S. N. Jha, A. Miotello, D. C. Kothari
APPLIED CATALYSIS B-ENVIRONMENTAL
(2016)
Article
Environmental Sciences
Manisha Yadav, Asha Yadav, Rohan Fernandes, Yaksh Popat, Michele Orlandi, Alpa Dashora, D. C. Kothari, Antonio Miotello, B. L. Ahuja, Nainesh Patel
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2017)
Article
Physics, Condensed Matter
Kishor Kumar, Alpa Dashora, N. L. Heda, H. Sakurai, N. Tsuji, M. Itou, Y. Sakurai, B. L. Ahuja
JOURNAL OF PHYSICS-CONDENSED MATTER
(2017)
Article
Materials Science, Multidisciplinary
Samir Bhatt, H. S. Mund, Kishor Kumar, Komal Bapna, Alpa Dashora, M. Itou, Y. Sakurai, B. L. Ahuja
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2018)
Editorial Material
Materials Science, Multidisciplinary
Samir Bhatt, H. S. Mund, Kishor Kumar, Komal Bapna, Alpa Dashora, M. Itou, Y. Sakurai, B. L. Ahuja
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2019)
Article
Chemistry, Physical
Seema Kumari Meena, Alpa Dashora, N. L. Heda, B. L. Ahuja
RADIATION PHYSICS AND CHEMISTRY
(2019)
Article
Materials Science, Multidisciplinary
A. Dashora, J. Sahariya, H. S. Mund, M. D. Mukadam, S. M. Yusuf, M. Itou, Y. Sakurai, G. Arora, B. L. Ahuja
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2019)
Article
Chemistry, Physical
B. R. Bhagat, Alpa Dashora
Summary: The effective approach of loading metal (Co) and doping non-metal (B) together enhances the photocatalytic activity of g-C3N4, forming p-type and n-type semiconductors with lower overpotential values for oxygen and hydrogen evolution reactions, making it a potential candidate for overall photocatalytic water splitting.
Article
Chemistry, Physical
Rahul K. Choudhury, B. R. Bhagat, K. H. Mali, Rushikesh Pokar, Alpa Dashora
Summary: Detecting and sensing NH3 gas is crucial for controlling emissions and monitoring air quality. This study investigates the adsorption properties of NH3 on MXene material W2CT2(T: O, F) using density functional theory. The results show that W2CT2 has strong adsorption and fast recovery, making it a promising 2D material for NH3 gas sensing.
APPLIED SURFACE SCIENCE
(2022)
Article
Optics
Aditi Gaur, B. R. Bhagat, Jagrati Sahariya, Amit Soni, Alpa Dashora
Summary: A series of novel, low-cost materials SrSnX2 (X=N, P, Sb, As, Bi) were investigated for their structural, electronic, and optical properties using density functional theory. The results suggest that SrSnN2 has a direct band gap of 1.94 eV, while other materials in the series exhibit a natural intermediate band, increasing absorption in the visible energy region. The effective mass of electrons, effective densities of conduction and valence states of these materials are comparable to typical photovoltaic materials. SrSnBi2 shows promising potential as a candidate for photovoltaics, with a high open-circuit voltage, fill factor, and efficiency under one sun condition. The calculated band-edges indicate their potential as efficient photo-electrocatalysts for water splitting. Overall, the natural intermediate band gap-materials show promise for low-cost and efficient photovoltaic and photoelectrocatalytic applications.
Article
Chemistry, Multidisciplinary
Rushikesh Pokar, Kishan H. Mali, Alpa Dashora
Summary: Recent progress in spin caloritronics has led to exploration of materials for their application in this field. In this study, doping of transition metals in a thermoelectric half-Heusler alloy induced spin polarization and spin-dependent transport properties. The results show significant changes in Seebeck coefficient, electrical conductivity, and electronic thermal conductivity, making Co-rich NbCoSb a promising candidate for spin caloritronics applications.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Pooja K. Joshi, K. Kumar, A. Dashora, H. S. Mund, Y. Sakurai, H. Sakurai, N. L. Heda, B. L. Ahuja
Summary: Magnetic Compton profiles were measured for 5% and 15% Pr-doped non-stoichiometric NiFe2O4 using synchrotron radiations. Analysis of the profiles showed that the total spin moment and saturation magnetic moments decrease with increasing temperature and Pr concentration. Different spin moments at different sites were deduced, with the spin moments at Ni-site playing a crucial role in the overall spin moment. The doped compounds exhibited soft magnetism based on hysteresis curve and coercive force measurements.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Soumalya Kundu, Rahul Majumder, B. R. Bhagat, Subhadip Roy, Rabindranath Gayen, Alpa Dashora, Manish Pal Chowdhury
Summary: This article presents a cost-effective and durable material, reduced graphene oxide (rGO)-doped polyaniline (PANI), for the detection of ammonia. The material exhibits high sensitivity and selectivity towards NH3, and the rGO-PANI interface plays a crucial role in NH3 sensing.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Avani Chunduri, Aniruddha Bhide, Suraj Gupta, Kishan H. Mali, Brajesh Rajesh Bhagat, Alpa Dashora, Matjaz Spreitzer, Rohan Fernandes, Rupali Patel, Nainesh Patel
Summary: An amorphous bifunctional Co-W-B electro-catalyst for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) was reported. The optimized catalyst showed promising overpotential values for achieving 10 mA cm-2 in 1 M KOH, with good stability. Experimental and computational analysis revealed the promoting effect of W in Co-B and the presence of multi-catalytic sites with specific selectivity, explaining the bifunctional activity of Co-W-B.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Chemistry, Physical
Brajesh Rajesh Bhagat, Alpa Dashora
Summary: The synergistic effect of interlayer and interfacial electric field on the photocatalytic activity of Li-intercalated ������- C3N4 (Li - CN) was studied using density functional theory. The study revealed that these electric fields can improve the photocatalytic activity.
SURFACES AND INTERFACES
(2023)
