Article
Chemistry, Physical
Hafiza Benish Munawar, Abid Hussain, Soumaya Gouadria, Shahzadi Noreen, Nazia Bibi, Amna Tariq, Muhammad Bilal Tahir, Jalil Ur Rehman, Saira Arshad, H. Elhosiny Ali
Summary: The structural, electronic, magnetic, and optical properties of MFe2O4 (M = Ni, Fe, Co) ferrites were studied using density functional theory. LDA+U was employed to investigate these properties under different pressures. XRD patterns revealed a decrease in lattice parameters, unit cell volumes, X-ray densities, and interatomic distances with increasing pressure. LDA+U calculations showed that the ferrites exhibited semiconductor behavior with a decrease in band gap as pressure increased. The magnetic properties, including magnetic moment and saturation magnetization, also decreased with increasing pressure. The ferrites were found to be suitable for optoelectronic, photocatalytic, and solar cell applications.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Physical
J. C. Avila-Gaxiola, J. G. Ibarra-Armenta, R. E. Felix-Medin, S. Meza-Aguilar, C. Demangeat
Summary: Zenia et al. have studied the magnetic properties of Mn monolayers on Fe(001) surface and the interlayer exchange coupling in multilayers with the addition of oxygen monolayers. They found that the Mn monolayers exhibit in-plane antiferromagnetic properties, and the inclusion of oxygen monolayers can modify the interlayer exchange coupling. These findings are similar to the results obtained in Fe/Cr/Fe(001) multilayers.
Article
Multidisciplinary Sciences
Yuguang Pu, Duncan Moseley, Zhen He, Krishna Chaitanya Pitike, Michael E. Manley, Jiaqiang Yan, Valentino R. Cooper, Valerie Mitchell, Vanessa K. Peterson, Bernt Johannessen, Raphael P. Hermann, Peng Cao
Summary: Researchers have developed a bottom-up method for synthesizing rocksalt high-entropy oxides (HEOs) containing Mn and Fe. They investigated the crystal structure and random cation-site occupancy of FeO-HEO, showing improved structural robustness and the viability of an oxygen sublattice as a buffer layer. Compositional analysis revealed the valence and spin state of the iron species, and the antiferromagnetic order of FeO-HEO below a transition temperature around 218 K was reported, along with predictions for the phase stability conditions of Mn and Fe-containing HEOs.
Article
Chemistry, Physical
Pedram Tavadze, Reese Boucher, Guillermo Avendano-Franco, Keenan X. Kocan, Sobhit Singh, Viviana Dovale-Farelo, Wilfredo Ibarra-Hernandez, Matthew B. Johnson, David S. Mebane, Aldo H. Romero
Summary: The authors conducted a study on a group of iron-based compounds to explore the effects of U and J parameters on predicting physical properties, finding that the PBE functional has the smallest standard deviation and the most transferable parameters.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Leonid M. Sandratskii, Vyacheslav M. Silkin, Ladislav Havela
Summary: The experimental ground state of hydrogenated UFeGe is found to be nonmagnetic, which is unexpected considering the magnetic nature of U and Fe atoms. The LDA calculations reveal that the absence of magnetic moments in U and Fe atoms is due to the hybridization between U 5f and Fe 3d orbitals. Moreover, the competition between nonmagnetic and magnetic phases is observed in the LDA+U calculations.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Xiang Luo, Jing Feng, Ya-Hui Liu, Ming-Yu Hu, Xiao-Yu Chong, Ye-Hua Jiang
Summary: The chemical stability, electronic structures, mechanical properties and Debye temperature of Fe-Mn-Al alloys were investigated using first-principles calculations. The results showed that Fe-Mn-Al alloys are thermodynamically stable with negative formation enthalpy and cohesive energy. FeAl is the most stable alloy with the lowest formation enthalpy. The physical properties of Fe-Mn-Al alloys were analyzed using partial density of states, total density of states and electron density distribution maps. These alloys exhibit a combination of covalent and metallic bonds, resulting in good electronic conductivity, high melting points, and high hardness. The anisotropy of these alloys is influenced by the shape of the 3D curved surface of the Young's modulus and anisotropic index. FeAl has the highest bulk modulus, shear modulus and Yong's modulus, which are 187.1, 119.8 and 296.2 GPa, respectively. Additionally, the Debye temperatures and sound velocity of these Fe-Mn-Al compounds were explored.
Article
Materials Science, Multidisciplinary
Kisung Kang, Kexin Yang, Krithik Puthalath, David G. Cahill, Andre Schleife
Summary: In this paper, we use first-principles simulations to study the magneto-optical response of AFM metals under external magnetic fields. Our predictions of the spectral dependence of polar magneto-optical Kerr rotation and ellipticity allow us to attribute these effects to breaking of the magnetic symmetry. We show that tilting of magnetic moments affects the exchange interaction, while the spin-orbit interaction remains unaffected. This research provides an understanding of the polar MOKE on a band structure level and highlights the importance of the magnetic susceptibility in searching for materials with large magneto-optical response.
Article
Environmental Sciences
Lu Liu, Peng Gong, Guangcai Shao, Pengfei Liu, Junfeng Wang
Summary: The adsorption and decomposition of methanol and methoxy radical on CuO(111) surfaces were investigated using density functional theory calculations with a Hubbard U correction. The formation of oxygen vacancies significantly enhanced the adsorption of methanol and methoxy radical, and accelerated the decomposition of methanol.
AEROSOL AND AIR QUALITY RESEARCH
(2022)
Article
Chemistry, Physical
Xin-Yue Zhou, Zhuang Hu, Jia-Le Zhou, Qi Cai, Bing Zhang, Li Zhao, Qiang Lu
Summary: The interaction mechanism between Fe/Mn-modified carbon materials and Cd species was unveiled, and it was found that Mn doping exhibited better performance in both adsorption and catalysis, significantly improving the removal efficiency of Cd contaminants.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Yuman Peng, Hamidreza Hajiyani, Rossitza Pentcheva
Summary: In this study, the oxygen evolution reaction (OER) at the Co3O4(001) surface was investigated using density functional theory calculations with an on-site Hubbard U term. The results show that the termination with octahedral Co and O ions (B-layer) has the lowest overpotential, and doping with Fe and Ni can effectively reduce the overpotential. Additionally, changes in oxidation states of surface ions and active sites of Co during OER were analyzed to gain further insight into the behavior of the system.
Article
Chemistry, Physical
Benjamin G. Janesko
Summary: This study presents a unified derivation of three different approximations used in density functional theory (DFT): the Perdew-Zunger self-interaction correction (PZSIC), the Hubbard correction DFT+U, and the Rung 3.5 density functionals. The derivations show that these approximations can be obtained by introducing electron self-interaction into the Kohn-Sham reference system. New results include an atomic state PZSIC, a demonstration of how typical Hubbard U parameters can reproduce a scaled-down PZSIC, and a Rung 3.5 variant of DFT+U that doesn't require choosing atom-dependent states.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Xin Qu, Peng Xu, Hong Jiang, Lixin He, Xinguo Ren
Summary: We present an implementation of the DFT+U method within the framework of NAO, which allows for structure relaxations and calculations of systems with non-collinear spin textures. The correlated subspace is defined using the Mulliken charge projector, and important parameters are estimated using the Yukawa potential. Benchmark calculations and comparisons with experimental results demonstrate the validity of our NAO-based implementation.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
D. Tuvshin, T. Tsevelmaa, S. C. Hong, D. Odkhuu
Summary: The study focuses on enhancing the magnetic anisotropy Ku and thermal stability in Fe16N2-based permanent magnets using density-functional theory and Monte Carlo simulations. Results show that adding N atoms can increase Ku and Fe16N2-based compounds have the potential to be efficient rare-earth free permanent magnets.
Article
Materials Science, Multidisciplinary
Yanchun Zhao, Huwen Ma, Linhao Zhang, Dong Zhang, Shengzhong Kou, Bo Wang, Wensheng Li, Peter K. Liaw
Summary: The study investigated the effects of different Mn contents on the phase structure, stacking fault energy, dislocation density, and mechanical properties of Fe-XMn-5Si-10Cr-0.9C medium entropy alloys. The results showed that a low stacking fault energy and high DSmix contributed to improved strength and plasticity of the alloy.
MATERIALS & DESIGN
(2022)
Article
Materials Science, Multidisciplinary
Yuanyuan Ge, Xiaodong Zhang, Sheqiang Han, Bo Zhou, Hui Zhang
Summary: The cooperative Jahn-Teller effect (CJTE) is important in the study of sodium ion batteries with layered transition metal oxides 1T-MO2 (M = Mn, Fe, and Ni) as electrodes. The diffusion process of Na+ ion in these electrode materials has been described using the potential energy surface (PES) approach, revealing a successive distorting-and-hopping process. In pure electrodes, the diffusion barrier of Na+ ion is smaller in FeO2 compared to MnO2 and NiO2. The diffusion mechanism of Na+ in substitutionally doped systems has also been investigated, showing that the cooperative Jahn-Teller effect can be modulated by the substitution of transition metal ions, which impacts the batteries' cycling stability or rate performance.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Nanoscience & Nanotechnology
M. Imam, N. Stojic, N. Binggeli
Article
Physics, Condensed Matter
Alexandra B. Santos-Putungan, Natasa Stojic, Nadia Binggeli, Francis N. C. Paraan
JOURNAL OF PHYSICS-CONDENSED MATTER
(2019)
Article
Physics, Applied
M. Imam, N. Stojic, N. Binggeli
PHYSICAL REVIEW APPLIED
(2019)
Article
Physics, Condensed Matter
Sukanya Ghosh, Natasa Stojic, Nadia Binggeli
PHYSICA B-CONDENSED MATTER
(2019)
Article
Materials Science, Multidisciplinary
Alexandra B. Santos-Putungan, Natasa Stojic, Nadia Binggeli, Francis N. C. Paraan
MATERIALS TODAY COMMUNICATIONS
(2020)
Article
Chemistry, Physical
Matteo Jugovac, Edward Danquah Donkor, Paolo Moras, Iulia Cojocariu, Francesca Genuzio, Giovanni Zamborlini, Giovanni Di Santo, Luca Petaccia, Natasa Stojic, Vitaliy Feyer, Claus Michael Schneider, Andrea Locatelli, Tevfik Onur Mentes
Summary: The strong interaction between graphene and ferromagnetic transition metals results in significant changes in the electronic states of graphene. A weakly-dispersing single-spin conical band feature is found in the graphene/Co interface, which is also present in rotated graphene domains on Co. The similarity in electronic properties between different graphene orientations is crucial for understanding the magnetic properties of graphene/Co interfaces.
Article
Chemistry, Multidisciplinary
Sukanya Ghosh, Natasa Stojic, Nadia Binggeli
Summary: In this study, the spin texture of the highest valence band of the antiferromagnetic (AFM) CrI3 bilayer was investigated using density-functional theory calculations. It was found that there is a Rashba in-plane spin texture of opposite signs on the two layers, and the wavefunctions of the highest valence band are layer-segregated over nearly the whole Brillouin zone.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Multidisciplinary
Sukanya Ghosh, Natasa Stojic, Nadia Binggeli
Summary: The study shows that electron doping of bilayer CrI3 results in an antiferromagnetic-ferromagnetic phase transition, while hole doping does not. This is due to the relativistic nature of the valence-band-edge states of the pristine bilayer, which inhibits the magnetic transition upon hole doping.
Article
Materials Science, Multidisciplinary
Bibhutibhusan Nayak, S. Narayana Jammalamadaka
Summary: This article presents a method for remote detection of bovine serum albumin (BSA) using modified cantilever beam magnetometry (CBM). By combining a magnetostrictive Fe70Ga30 cantilever with optical detection technique, researchers were able to detect high concentrations of BSA remotely. The results of this study demonstrate the potential of this method in estimating the magnetostriction of thin films.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Yu Hao, R. E. Camley, Z. Celinski
Summary: Magnetic particles have various applications and their magnetic state is determined by their size and the strength of an applied magnetic field. Numerical simulations were performed to study the effect of an applied field on the critical size of single-domain magnetic particles, and the critical field at which a particle becomes single-domain was determined.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Nitesh Singh, Naresh Kumar, Dharohar Sahadot, Anil Annadi, Vidyadhar Singh, Murtaza Bohra
Summary: The unique magnetic properties of FM/AFM and hard-FM/soft-FM nanocomposite thin films have significant relevance for numerous applications. The composition and performance of different magnetic phases in the nanocomposite films can be significantly affected by the laser ablation conditions and annealing temperature.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Alya Ali Musaed, Samir Salem Al-Bawri, Khaled Aljaloud, Wazie M. Abdulkawi, Mohammad Tariqul Islam, Mandeep Jit Singh, Zaini Sakawi, Husam Hamid Ibrahim
Summary: This research presents a wideband tunable metamaterial for body-centric applications in the millimeter-wave frequency band. The proposed metamaterial has a wide operating frequency range and enhanced gain, making it suitable for improving the antenna performance in 5G wireless communication systems.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Binod K. Rai, Boris Maiorov, Krzysztof Gofryk, Patrick O'Rourke, Catherine Housley, Henry Ajo, Asraf Sawon, Arjun K. Pathak, Narayan Poudel, Qiang Zhang, Travis J. Williams, Matthias Frontzek
Summary: This manuscript reports on the structural and magnetic properties of NdCuGa3. The study confirmed the crystal structure and magnetic phase transition of NdCuGa3 using XRD, neutron diffraction, magnetization, and specific heat measurements. The neutron diffraction data further confirmed the antiferromagnetic phase of NdCuGa3.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Haonan Li, Cong Li, Hailiang Huang, Guodong Hao, Fei Wang
Summary: The electronic structure and ferroelectric-ferromagnetic coupling properties of Y-doped and vacancy-containing GaN-ZnO heterojunctions are systematically investigated. The magnetism in vacancy-containing systems is generated by the spin polarization of unpaired electrons induced by cationic vacancies, while in Y-doped systems, bound magnetic polarons are formed by the orbital hybridization of s-state and d-state electrons of Y-doped elements.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Muhammad Ijaz, Hafeez Ullah, Bandar Ali Al-Asbahi, Mati Ullah Khan, Zaheer Abbas, Sana Ullah Asif
Summary: M-type BaFe11.4-xAlxCo0.6O19 hexaferrites with Al3+ substitutions were synthesized using the co-precipitation method followed by Sonochemical process. The synthesized materials were characterized using XRD, FTIR, UV-vis spectroscopy, VSM, SEM, and LCR meter. The results showed that aluminum doping decreased the band gap and enhanced the magnetic and dielectric properties of the hexaferrites, making them suitable for various applications.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Oleg I. Utesov
Summary: The elementary excitations spectrum of anisotropic frustrated antiferromagnets in the fan phase is discussed. It is found that the low-energy part of the spectrum consists of a gapless phason branch with linear dispersion and a gapped optical branch corresponding to the fan structure amplitude oscillations. In the high-energy part of the spectrum, the excitations are similar to the magnons of the fully polarized phase.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Alexander Ya. Simonovskii, Alexander A. Yanovskii, Arthur R. Zakinyan
Summary: In this study, the departure frequency of vapor bubbles during boiling of ferrofluid in a horizontal magnetic field is experimentally investigated. Two methods, visual and inductive, are used to measure the frequency of bubble departure. The results show that the bubble departure frequency can decrease with increasing magnetic field strength and increase with increasing temperature of the heat-emitting surface. A linear stability analysis is conducted to analyze the influence of the magnetic field on the frequency of bubble formation during ferrofluid boiling.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Oleg Heczko, Michal Rames, Vit Kopecky, Petr Vertat, Michal Varga, Ladislav Straka
Summary: Heusler Ni-Mn-Ga alloys are multiferroic materials that exhibit magnetic shape memory (MSM) phenomena. By doping transition elements into Ni2MnGa alloys, the transformation temperatures can be modified and complex behaviors can be observed, such as the variation in saturation magnetization and the effects of elemental substitution on compound properties.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Carlos Ariel Samudio Perez, Ariel Flaig de Marchi
Summary: This study investigates the electronic and magnetic properties of the Full-Heusler Fe2MnAs alloy using first-principles calculations. The alloy may form spontaneously and exhibits a ferromagnetic order and high spin-polarization. It can be transformed into a half-metal by contracting the lattice constant. Additionally, certain defects contribute to the spin-polarization of the alloy, making it a fully half-metallic material.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Satish Geeri, Aditya Kolakoti, Prasadarao Bobbili
Summary: In this study, an electromagnetic wave-absorbing material was fabricated using a polymer composite material with fiber orientation and Multiwall Carbon Nanotubes as filler materials, along with a Perfect Electric Conducting material. The experiments demonstrated strong electromagnetic absorbing properties for the composites with PEC-coated and non-PEC-coated materials. Mechanical, thermal, and morphological analysis confirmed the similar trend in properties. CRITIC analysis helped identify the sequence order of sustaining properties for the fabricated composites.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Yankai Chen, Ruoxue Zhang, Yukai An
Summary: The piezoelectricity, valley character, and magnetic properties of 2H-VS2 monolayer were studied, revealing its potential applications in spintronics and valleytronics due to its bipolar magnetic semiconductor characteristics and superior physical properties.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Leonardo S. Lima
Summary: This study investigates the thermodynamic quantities, such as entropy, specific heat, and magnetic susceptibility, in the next-nearest-neighbors Heisenberg model on a honeycomb-kagome lattice. The linear spin-wave approach is applied to obtain the temperature-dependent behavior of these quantities. Additionally, the entanglement negativity, a quantifier of quantum entanglement, and the spin Hall conductivity are also studied. The results show that all the thermodynamic quantities, as well as the entanglement negativity and spin Hall conductivity, exhibit an increasing trend with temperature. Furthermore, it is found that all the analyzed quantities approach zero in the low-temperature limit, consistent with experimental observations.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)
Article
Materials Science, Multidisciplinary
Zhaoxing Wang, Maximilian Kai Reimann, Wang Chen, Yikun Zhang, Rainer Poettgen
Summary: The Mo2FeB2-type compounds RE2Ga2Mg (RE = Tm, Er, Ho) exhibit a large magnetocaloric effect, making them promising for cryogenic magnetic cooling applications.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2024)