Article
Materials Science, Multidisciplinary
M. Souissi, C. M. Fang, R. Sahara, Z. Fan
Summary: This study investigated the stability and structural properties of Al-Cu intermetallic compounds using density-functional theory. It revealed the importance of Cu 3d electrons and proposed that the DFT + U approach could be useful for predicting formation energies of Cu-containing precipitates in high-strength Al-alloys. The ground state phase was found to be 0-Al2Cu, consistent with experimental observations.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Physical
Lyudmila Begunovich, Maxim M. Korshunov, Sergey G. Ovchinnikov
Summary: The electronic structure and magnetic properties of Fe3Se4 were calculated using the density functional approach. The system exhibits ferrimagnetism due to the metallic properties and different positions of the iron atoms in the unit cell. The magnetic ordering changes with pressure, and under certain compression, the system transitions from ferrimagnetic to ferromagnetic and eventually becomes paramagnetic.
Article
Astronomy & Astrophysics
Junichiro Kawamura, Stuart Raby
Summary: This study investigates the effects of vectorlike leptons with a U(1)' gauge symmetry on the W-boson mass, and provides explanations for recent anomalies in the muon anomalous magnetic moment and the semileptonic decays of B mesons. The findings suggest that the precise measurement of the W-boson mass at CDF can be explained if charged or neutral vectorlike leptons have a mass smaller than a specific value. These light vectorlike leptons may not be excluded by collider experiments if they decay into a physical mode of the U(1)'-breaking scalar field.
Article
Astronomy & Astrophysics
Timothy Hapitas, Douglas Tuckler, Yue Zhang
Summary: The gauged U(1)L mu-L Tau extension of the Standard Model is proposed as a simple framework to address the tension in muon anomalous magnetic dipole moment. Neutrino constraints on the (g - 2)mu target and the impact of kinetic mixing between the Z' gauge boson and the photon are explored. The study also investigates the effect of kinetic mixing on L mu - L Tau charged dark matter. Joint efforts of neutrino and dark matter experiments, along with precision spectral measurements, are crucial for testing this theory.
Article
Chemistry, Multidisciplinary
Alejandro Lopez-Bezanilla, Peter B. Littlewood
Summary: In a hollow structure with both thermal and dynamical stability, excellent photovoltaic performance is predicted for a pentagonal covalent network of Si, characterized by a combination of sp(2) and sp(3) hybridized Si atomic orbitals. The computed band structure shows an indirect band gap near the zone edge and directly absorbing transitions at visible light frequencies, suggesting the possibility of obtaining a stable phase with low formation energy under low pressure conditions.
Article
Materials Science, Multidisciplinary
J. Matysiak, R. Lemanski
Summary: In this study, a microscopic description of molecular magnets using the multiorbital Hubbard model is presented, with a focus on the correlated hopping term and its impact on the magnetic coupling between ions. The spin Hamiltonian is derived in the limit of large Coulomb on-site interaction using perturbation theory, and the magnetic coupling constant is determined through both perturbation calculus and analysis of energy spectrum levels. It is shown that correlated hopping reduces the antiferromagnetic exchange between ions, which is crucial for understanding systems like Cr-s.
Article
Chemistry, Multidisciplinary
Markus Leisegang, Andreas Christ, Soumyajyoti Haldar, Stefan Heinze, Matthias Bode
Summary: This study reports on the controlled assembly of linear clusters consisting of phthalocyanine molecules on an Ag(111) surface. By manipulating the structure of molecules, information can be relayed along molecule chains and used as inputs and outputs in logic gates.
Article
Physics, Multidisciplinary
Nicolas Morales-Duran, Nai Chao Hu, Pawel Potasz, Allan H. MacDonald
Summary: Moiré materials in two-dimensional semiconductor heterobilayers are quantum simulators that can simulate unconventional states of matter in Hubbard physics, such as spin liquids, insulating ferromagnets, and superconductors. The interaction between electrons or holes in Moiré materials is more relevant compared to atomic scale systems.
PHYSICAL REVIEW LETTERS
(2022)
Article
Astronomy & Astrophysics
Yu Cheng, Xiao-Gang He, Jin Sun
Summary: Exchanging a Z' gauge boson is a favored mechanism to solve the muon (g - 2)(mu) anomaly. Among such models, the Z' from U(1)(L mu-L tau) gauge group has been extensively studied. However, many other Z' models face the same problem. We propose a mechanism by introducing type-II seesaw SU(2)(L) triplet scalars to solve this problem.
Article
Astronomy & Astrophysics
Jin Sun, Fei Huang, Xiao-Gang He
Summary: The gauged U(1)(L mu-L tau) model is studied as a potential explanation for the muon g-2 anomaly. The results show that the model allows for a large mass for the Z' particle with a maximal off-diagonal mixing. The processes of t-channel tau(-)tau(+) pair production and doubly same sign mu(+/-)mu(+/-) + tau(+/-)tau(+/-) pairs production are analyzed in detail, and their distinguishability from the standard model predictions is discussed.
Article
Chemistry, Physical
Ondrej Dyck, Lizhi Zhang, Mina Yoon, Jacob L. Swett, Dale Hensley, Cheng Zhang, Philip D. Rack, Jason D. Fowlkes, Andrew R. Lupini, Stephen Jesse
Summary: Atomic-scale fabrication is a major challenge and goal for the nanoscience community. Using free-standing graphene as a platform, the focused electron beam in a scanning transmission electron microscope can induce defects and sculpt the graphene with highly localized control. This study demonstrates the selective insertion of transition metal atoms into graphene and explores their properties through first-principles density functional theory calculations.
Article
Chemistry, Inorganic & Nuclear
Ahmed Thenia, Mohammed El Amine Monir, Abdelkader Khouidmi, Hadj Baltach
Summary: The physical properties of GdNi5, GdNi3Cr2, GdNi3Co2, and GdNi3Fe2 intermetallic compounds were investigated using density functional theory in the spin-polarized case. Structural equilibrium parameters and formation energy were calculated, while band structure and density of states were analyzed, showing influences of substituting d metal atoms (Cr, Co, Fe) on the pure GdNi5 compound. Moreover, the partial and total magnetic moments of the compounds were altered by the substitution of Cr, Co, and Fe with Ni atom at the 2c position site.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Aiswarya Priyambada, Priyadarshini Parida
Summary: In this work, the electronic and magnetic properties of Ca2VMoO6 double perovskite are studied using density functional theory (DFT). The effect of Hubbard potential (DFT+U) on the compound's electronic and magnetic properties is also considered. The compound is found to be a half-metal due to the competitive interaction between crystal field splitting and exchange splitting in the Mo d-states. The stable magnetic phase of the compound is determined to be ferromagnetic using the minimum energy principle with GGA and GGA+U formalism.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Chumpol Supatutkul, Kedkanok Sitarachu, Yongyut Laosiritaworn, Atchara Punya Jaroenjittichai
Summary: This study presents a detailed understanding of the electronic structures of lead-free halide double perovskites Cs2B+B3+Br6 and their potential applications in photovoltaics and optoelectronics. The calculated band structures and effective masses of Cs2B+B3+Br6 indicate that they have bandgaps covering a wide range of the spectrum, as well as qualified electrical conductivity due to their small effective masses. These findings will inspire further synthesis and characterization of Cs2B+B3+Br6 and related materials.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Astronomy & Astrophysics
Josef Leutgeb, Jonas Mager, Anton Rebhan
Summary: In this work, the hard-wall AdS/QCD model proposed by Katz and Schwartz is employed to compute the hadronic light-by-light scattering contributions of pseudoscalar and axial-vector mesons to the anomalous magnetic moment of the muon. By introducing a gluon condensate as an additional tunable parameter, accurate fits for the masses and decay rates of eta and eta0 to photons are obtained, leading to mu contributions in agreement with the Standard Model result. The predictions for the less understood axial-vector contributions are updated in this study.
Article
Physics, Condensed Matter
Bishnu Prasad Belbase, Dhurba Raj Jaishi, Rajendra Prasad Adhikari, Madhav Prasad Ghimire
Summary: The electronic and optical properties of Ba2BiSbO6 and BaSrBiSbO6 double perovskites were investigated using density functional theory. The materials were found to be semiconducting with indirect band gaps of 1.68 eV and 1.67 eV, respectively, when considering spin-orbit coupling. The optical band gaps obtained from the imaginary part of dielectric constants were in good agreement with the electronic band gaps. These materials exhibit optical activity in the ultraviolet and visible regions, suggesting their potential as candidates for opto-electronic devices.
SOLID STATE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Peter E. Siegfried, Hari Bhandari, Jeanie Qi, Rojila Ghimire, Jayadeep Joshi, Zachary T. Messegee, Willie B. Beeson, Kai Liu, Madhav Prasad Ghimire, Yanliu Dang, Huairuo Zhang, Albert V. Davydov, Xiaoyan Tan, Patrick M. Vora, Igor I. Mazin, Nirmal J. Ghimire
Summary: By utilizing ab initio calculations and measurements of magnetic, thermal, and transport properties, it is demonstrated that orthorhombic CoTe2 is near ferromagnetism, which is suppressed by spin fluctuations. Calculations and transport measurements reveal the presence of nodal Dirac lines, making it a rare combination of proximity to quantum criticality and Dirac topology.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Inorganic & Nuclear
Jyoti Pandey, Neetu Yadav, Priyanka Yadav, Shivangi Rao, Kashmira Malla, Poojan Koirala, Madhav Prasad Ghimire, Rajamani Nagarajan
Summary: The outcomes of hole and electron doping in Bi2YO4Cl by introducing Ca2+ and Zr4+ for Y3+ were examined. The introduction of holes caused oxidation of Bi3+ to Bi5+, resulting in a blueshift of the absorption edge. Electron doping led to the reduction of Bi(III) to Bi(0) and a decrease in the optical band gap.
INORGANIC CHEMISTRY
(2023)
Article
Physics, Applied
S. Laghzaoui, A. Fakhim Lamrani, R. Ahl Laamara, E. Maskar, Amel Laref, Mattipally Prasad, J. Sivakumar, D. P. Rai
Summary: By substituting Ti atom by Cr atom in Ca2TiMnO6 (CTMO) under uniaxial compressive strain along [001]-direction, the double perovskite oxide exhibits electronic, magneto-optical, and electronic transport properties. The compound Ca2CrMnO6 (CCMO) shows a half-metallic ferromagnetic nature due to hybridization between Cr-3d, Mn-3d and O-2p states. CCMO possesses a mediocre spin-down bandgap ( & SIM;2 eV) optimum for thermoelectricity and optoelectronics.
MODERN PHYSICS LETTERS B
(2023)
Article
Physics, Applied
S. G. Chigarev, L. A. Fomin, D. P. Rai, E. A. Vilkov, O. A. Byshevsky-Konopko, D. L. Zagorsky, I. M. Doludenko, A. I. Panas
Summary: This article discusses an experimental approach to studying the distribution of radiation energy in the THz range, generated by an electron flow passing through a magnetic junction between thermal and dynamic systems. The experimental results from a spin-injection emitter using a heterogeneous magnetic nanowire array confirmed the assumption of competition between thermal and dynamic radiation processes.
Article
Chemistry, Multidisciplinary
Yumnam Thakur Singh, Bhanu Chettri, Lalrin Kima, Zosiamliana Renthlei, Prasanta Kumar Patra, Mattipally Prasad, Juluru Sivakumar, Amel Laref, Madhav Prasad Ghimire, Dibya Prakash Rai
Summary: In this study, we systematically investigated the electronic, optical, and mechanical properties of a hydrogenated (6,0) single-walled carbon nanotube under applied uniaxial stress. The band gap of the nanotube significantly varied with stress, and a transition from indirect to direct band gap was observed under compressive stress. The strained nanotube also exhibited strong optical absorption in the infrared region and became a promising candidate for optoelectronic devices. Molecular dynamics simulation was used to study the elastic properties of the nanotube under stress.
Article
Chemistry, Multidisciplinary
Zosiamliana Renthlei, Mattipally Prasad, Juluru Sivakumar, Lalhriat Zuala, Lalrinthara Pachuau, Yengkhom Rangeela Devi, Ningthoujam Surajkumar Singh, Gulmurza Abdurakhmanov, Amel Laref, Dibya Prakash Rai
Summary: This paper investigates the changes in structural, electronic, and thermodynamic properties of glasslike Na2GeO3 under compressive isotropic pressure. The results reveal stable structural and electronic phase transitions at around 20 GPa, with an enhancement in optical properties due to the transition in electronic band gap. The thermodynamic properties analysis demonstrates that Na2GeO3 follows certain low and high temperature specific heat laws. The computation of the piezoelectric tensor suggests that Na2GeO3 exhibits significant electric responses under applied pressure, making it a potential material for future energy-efficient devices.
Article
Physics, Applied
E. Maskar, A. Fakhim Lamrani, M. Belaiche, Mountaser Es-Semyhy, M. Khuili, Mattipally Prasad, J. Sivakumar, Amel Laref, D. P. Rai
Summary: This research applies the Density Functional Theory (DFT) to investigate the properties of hexagonal halide perovskites CsGeX3 (X = I, Cl, and Br). The study reveals that these compounds possess excellent mechanical stability, optical properties, and thermoelectric performance, making them suitable for optoelectronic and thermoelectric applications.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2023)
Article
Physics, Applied
Adil Es-Smairi, Nejma Fazoun, E. Maskar, Ibrahim Bziz, Ahmed Ouhammou, El Houssine Atmani, A. Laref, Samah Al-Qaisi, D. P. Rai
Summary: In this study, the structural and opto-electronic properties of CuO were investigated using the Wien2k code and density functional theory. The transport properties were extracted based on the optimized structural parameters and computed band energies. CuO exhibited an average transmittance of about 65% and an average reflectance of about 18% in the visible range. At low temperatures, carrier mobility limits the conductivity of CuO, whereas at high temperatures, carrier concentration dominates. CuO is a potential material for solar cell applications as an absorbent layer and antireflection coating.
MODERN PHYSICS LETTERS B
(2023)
Article
Physics, Applied
D. P. Rai, C. E. Ekuma
Summary: In this paper, the electronic and magnetic properties of MS2(M=Co, Ni) were investigated using first-principles calculations. The results show that the electronic and magnetic properties of Co1-xNixS2(0.0 <= x <= 1.0) alloy can be significantly tuned, and half-metallicity can be observed at intermediate doping concentrations. The study provides insights into the low-energy Hilbert space and highlights the role of the Fermi surface in controlling electron transport and explaining the anomalous electronic and magnetic behavior of Co1-xNixS2.
MODERN PHYSICS LETTERS B
(2023)
Article
Multidisciplinary Sciences
Lalengmawia Celestine, Renthlei Zosiamliana, Shivraj Gurung, Shalika Ram Bhandari, Amel Laref, Sherzod Abdullaev, Dibya Prakash Rai
Summary: By using density functional theory and molecular dynamics simulation, the properties of CsGeX3 (X = Cl, Br, and I) were investigated. Results showed that CsGeX3 has a direct bandgap and high piezoelectric response, suggesting its potential application in the field of green energy harvest.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Chemistry, Physical
Gang Bahadur Acharya, Bishnu Prasad Belbase, Madhav Prasad Ghimire
Summary: Recent research focuses on the electronic structure of kagome materials, and Cs2Ni3S4 is found to be a nonmagnetic semiconductor with a certain band gap. The material exhibits optical activity in the visible and lower ultraviolet energy ranges, making it a potential candidate for optoelectronic devices. Additionally, the effects of vacancy defects on the electronic and magnetic properties of Cs2Ni3S4 were investigated.
ELECTRONIC STRUCTURE
(2023)
Article
Materials Science, Multidisciplinary
Lalrinkima, S. M. Kastuar, L. Zadeng, R. Zosiamliana, B. Chettri, Y. T. Singh, L. Zuala, D. P. Rai, C. E. Ekuma
Summary: In recent years, there has been strong research interest in magnetic tunnel junctions (MTJs) for their potential use in nonvolatile memory technologies. Half-metallic materials have been proposed as ideal electrode materials for MTJs to achieve large tunnel magnetoresistance (TMR) effects. The results of our study demonstrate a high zero-bias voltage TMR ratio in a spin-filter MTJ consisting of a ferrimagnetic inverse Heusler alloy and CaS as the insulating tunnel barrier. Despite the oscillatory TMR under bias voltage, the spin injection remains high and stable, highlighting the practical applications of sf-MTJs formed by Mn2CoSi electrodes.
Article
Physics, Multidisciplinary
E. Maskar, A. Fakhim Lamrani, M. Belaiche, A. Es-Smairi, A. Laref, M. Prasad, J. Sivakumar, D. P. Rai
Summary: In this study, the mechanical stability and optical properties of transparent conducting halide perovskite materials were investigated using first-principles calculations. The results suggest that these materials have potential applications in photovoltaics and optoelectronic devices.
INDIAN JOURNAL OF PHYSICS
(2023)
