Article
Physics, Multidisciplinary
Fangzhou Zhao, Mark E. Turiansky, Audrius Alkauskas, Chris G. Van de Walle
Summary: Trap-assisted Auger-Meitner recombination is highlighted as a dominant nonradiative process in wide-band-gap materials, and a first-principles methodology is presented to determine the rates of this process in semiconductors or insulators due to defects or impurities.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Physical
Jonathon N. Baker, Utpal N. Roy
Summary: This article re-examines the native defect chemistry of ZnTe and explores how it changes upon addition of selenium using state-of-the-art computational tools.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Jia Shi, Wenjing Quan, Xinwei Chen, Xiyu Chen, Yongwei Zhang, Wen Lv, Jianhua Yang, Min Zeng, Hao Wei, Nantao Hu, Yanjie Su, Zhihua Zhou, Zhi Yang
Summary: The TaS2 monolayer shows excellent NO sensing performance, but relatively low adsorption energies for NH3 and NO2. Substitutional doping of noble metal atoms significantly improves the adsorption energy and charge transfer values, enhancing gas-sensing performance.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Hao Xiao, Shuang Zhao, Qingyuan Liu, Yuxin Li, Shijun Zhao, Fengping Luo, Yugang Wang, Qing Huang, Chenxu Wang
Summary: MAX phase materials, with their unique laminated atomic structures, exhibit both metal and ceramic properties, making them promising for advanced nuclear energy systems. The high entropy MAX (HE-MAX) phases, which have received much attention recently, still have unclear point defect properties due to chemical disorder. This study investigated the point defect properties in various HE-MAX phases and single-component M2SnC phases using first-principles calculations. The results provided fundamental insights into the effect of chemical disorder on point defect properties and proposed a new strategy for designing novel HE-MAX phases with better performance in nuclear applications.
Article
Chemistry, Physical
Yuanmao Pu, Yumin Li, Zhibin Qiu, Lang Zhou, Chuanli Fang, Yaya Lou, Bing Lv, Jun Wei, Wenzhong Wang, Qingping Dai
Summary: This study systematically investigated the properties of 2D In2Te3 and found that it has high carrier mobility, high polarization, excellent ferroelectric phase transition barrier, and piezoelectric properties. Additionally, biaxial strain can be used to modulate its band gap and optical properties.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Alexander N. Rudenko, Swagata Acharya, Ferenc Tasnadi, Dimitar Pashov, Alena Ponomareva, Mark van Schilfgaarde, Igor A. Abrikosov, Mikhail Katsnelson
Summary: A systematic study comparing the electronic and optical properties of crystalline black nitrogen (BN) and black phosphorus (BP) reveals significant differences between the two materials. BN has a larger optical gap and shows transparency in the visible spectral region with highly anisotropic optical response. The reduced dielectric screening in BN enhances the effective Coulomb interaction.
Article
Chemistry, Physical
Sieun Chae, Logan Williams, Jihang Lee, John T. Heron, Emmanouil Kioupakis
Summary: Entropic stabilization is a strategy to create new oxide materials and functional properties through alloy composition. Understanding and designing these properties are challenging due to local disorder. The study investigates the influence of local configurational and structural disorder on vacancy formation and electrical properties, finding that strain and structural distortions affect vacancy formation and inhibit electrical conduction.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Liying Yang, Tingyu Liu, Jinsong Jiang, Wenqi Song
Summary: This article investigates the effect of sulfur doping on the laser damage threshold of potassium dihydrogen phosphate (KDP) by studying the properties of sulfur substituting for phosphorus doping defects (SP) in KDP crystals with paraelectric (PE) and ferroelectric (PE) phases. The study obtains more accurate defect transition levels by band edge correction and evaluates the defect formation energies with different defect charges. The optical absorption and emission spectra are obtained by considering electron-phonon coupling. The findings suggest that sulfur doping affects the absorption properties of KDP crystals and reduces the laser damage threshold.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Rakshanda Dhawan, Vikrant Chaudhary, Tashi Nautiyal, Jeroen van den Brink, Hem C. Kandpal
Summary: Recent progress in the experimental and theoretical study of semiconducting CaAgP has led us to investigate its electrical and thermal transport properties using first-principles calculations. By using a hybrid functional, we find that CaAgP is a semiconducting material with a narrow band gap of approximately 0.15 eV, in agreement with experimental observations. Our results indicate that CaAgP is dynamically stable and has a gapped electronic band structure, making it potentially suitable for thermoelectric applications, particularly when p-doped.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Kai Duemmler, Michael Woods, Toni Karlsson, Ruchi Gakhar, Benjamin Beeler
Summary: Molten salts have various applications in nuclear reactor designs and the solar industry, but the transport properties of molten salts at elevated temperatures are not well understood. This study uses ab initio Molecular Dynamics to investigate the transport properties of different molten salt systems. The diffusion coefficient, viscosity, and isochoric heat capacity are compared to experimental and computational data. This is the first study to explore long timescales for the determination of transport properties in molten salts using AIMD.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Physics, Applied
Ke Wang, Kai Ren, Dingbo Zhang, Yuan Cheng, Gang Zhang
Summary: In this study, the phonon properties and the origin of anisotropy in monolayer biphenylene were investigated using first-principles calculations and theoretical analysis. The results showed that monolayer biphenylene has multiple Raman-active and infrared-active modes, and a Raman-active single phonon mode with a high frequency, suggesting potential applications. Furthermore, the inconsistent motion speed and different intensities of hybridization between the carbon atoms were found to be responsible for the direction-dependent thermal and elastic properties in biphenylene.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Stefan Juetten, Thomas Bredow
Summary: In this study, the electronic ground state and phase transition mechanism of trititanium pentoxide were comprehensively investigated using the new r(2)SCAN-D3 method. The study found that the r(2)SCAN-D3 method demonstrates good performance in both computational efficiency and accuracy. The inclusion of dispersion interactions is essential for obtaining correct energy differences between the phases. This method is recommended for high-throughput investigations of heat storage materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Lihong Zhang, Shunqing Wu, Jianwei Shuai, Zhufeng Hou, Zizhong Zhu
Summary: The study investigated the formation energies of an oxygen vacancy (V-O) in bulk Pnma-Li2FeSiO4 using first-principles calculations, indicating that fully ionizing the oxygen vacancy in Li2FeSiO4 is energetically favorable. The presence of V-O results in a distinct redistribution of electronic charge densities around Fe and Si ions adjacent to the O-vacancy site.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Liening Wei, Yang Li, Xuanyu Jiang, Pengcheng Wu, Xian Zhao, Lisong Zhang, Baoan Liu, Xiangxu Chai, Mingxia Xu, Xun Sun, Wei Hong
Summary: This study investigated the characteristics of potassium dihydrogen phosphate (KDP) crystals doped with Cr(NO3)3 at a level of approximately 10 ppm using UV-vis absorption spectrum, EPR spectroscopy, and first-principles calculations. The results show that Cr atoms substitute K atoms in KDP crystals, and charge compensation is achieved through two adjacent H vacancies.
Article
Materials Science, Multidisciplinary
Jian-Feng Zhang, Yawen Zhao, Kai Liu, Yi Liu, Zhong-Yi Lu
Summary: Recent experiments on NiTe2 under pressure showed different phenomena, including superconducting phase transition and reversal of Hall resistivity. First-principles calculations revealed the transition of NiTe2 from a layered P-3ml phase to a cubic Pa-3 phase under pressure, both of which possess nontrivial topological properties.
Article
Thermodynamics
Yiheng Wang, Kang Gao, Xiaoma Tao, Won-Seok Ko, Jiang Wang, Fuwen Chen, Guanglong Xu, Yuwen Cui
Summary: The phase equilibria of Mg-Sc-Zn alloy were experimentally investigated, and important phase transitions and solid solubility were discovered. A thermodynamic database of the Mg-Sc-Zn system was successfully developed, providing important reference for the compositional design of Mg-Sc based shape memory alloys.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Di Gu, Xingyuan Chen, Xiangfu Xu, Wen Qin, Xiaoma Tao, Yifang Ouyang, Weiling Zhu
Summary: The structural, electronic, polarization electric field, optical, and photocatalytic properties of 2D polar monolayer silicon monochalcogenide SiX (X = S, Se) are studied using first-principles calculations. The results show that the polarization electric field induced by a noncentrosymmetric structure can effectively separate photogenerated carriers. The 2D polar monolayer SiX (X = S, Se) with high absorption coefficients and suitable band alignment is a potential catalyst for photocatalytic water splitting.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2023)
Article
Materials Science, Ceramics
Meng Zeng, Kuixin Lin, Zhukun Zhou, Hongmei Chen, Xiaoma Tao, Yifang Ouyang, Yong Du
Summary: A series of SiC/Al composites with different contents of 3-dimensional graphene networks (3DGN) were prepared using mechanical alloying and spark plasma sintering. The effects of 3DGN on the microstructure, mechanical properties, and corrosion behaviors of SiC-3DGN/Al composites were investigated. The results showed that 3DGN substantially enhanced the synergistic strength-toughness of SiC/Al composites by improving the interface cohesion and increasing hardness, density, ductility, and corrosion resistance in NaCl solution.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Physical
Hui Luo, Yunshu Yang, Liwen Lu, Guangxu Li, Xinhua Wang, Xiantun Huang, Xiaoma Tao, Cunke Huang, Zhiqiang Lan, Wenzheng Zhou, Jin Guo, Haizhen Liu
Summary: In this study, a two-dimensional Ti3CN MXene was synthesized and added to the Li-Mg-B-H composite, resulting in a reduction in the dehydrogenation temperature and induction period of the composite. The reversible capacity and capacity retention ratio of the composite were maintained at high levels. Micro-structure studies revealed the transformation of Ti3CN into highly-dispersed nano-TiB2, which acted as an active catalyst to improve the kinetics and reversibility of the composite. This research provides insights into the role of MXene in tailoring the hydrogen storage properties of metal borohydride-based composites.
APPLIED SURFACE SCIENCE
(2023)
Article
Optics
Fengchang Huang, Xiaoming Mo, Xuesong Li, Maolan Peng, Yulu Zhou, Xiaoma Tao, Yifang Ouyang, Jialong Zhao
Summary: Lead-free, stable and yellow-light emissive CsCu2I3 microplates were successfully synthesized using a straightforward anti-solvent solution method, leading to a dramatically enhanced photoluminescence quantum efficiency and long-term stability.
JOURNAL OF LUMINESCENCE
(2022)
Article
Chemistry, Physical
Guanlin Yang, Yulu Zhou, Xiaoma Tao, Meiling Xiong, Yifang Ouyang
Summary: This study provides a detailed description and comparison of the surface properties and adsorption of ZrC ceramic, combining theoretical calculations and experimental results. The findings show that the surface energies of ZrC's low-index surfaces have a certain range, and the adsorption on the {100} and {110} surfaces is dominated by C atoms. Furthermore, thermodynamic analysis reveals that the growth of ZrC{100} relies on a cluster-dominated mechanism.
Article
Thermodynamics
Xiaoning Li, Liyang Fang, Chenran Xu, Yulu Zhou, Ya Liu, Guanglong Xu, Xiaoma Tao, Yifang Ouyang, Yong Du
Summary: Diffusion behaviours and mechanical properties of the Hf-X (X = Nb, Ta) systems were investigated using diffusion couples in the temperature range from 1150°C to 1500°C. The interdiffusion coefficients of the Hf-X (X = Nb, Ta) systems decreased as the Nb or Ta content increased, while the diffusion activation energies increased. Nanoindentation tests determined the hardness and Young's moduli of the Hf-Nb and Hf-Ta systems.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Di Gu, Wen Qin, Sumei Hu, Rong Li, Xingyuan Chen, Xiaoma Tao, Yifang Ouyang, Weiling Zhu
Summary: In this study, first principle calculations were used to investigate the stability and photocatalytic properties of a two-dimensional polar monolayer SiTe as a potential catalyst for water-splitting. The results showed that the polar monolayer SiTe has an indirect band gap of 2.41 eV, a polarization electric field, a wide absorption region, and suitable band alignment for photocatalytic water-splitting. It was also found that strain engineering, particularly compressive strain in the range of 1% to 3%, can enhance the photocatalytic activity of the polar monolayer SiTe. Overall, the findings suggest that the polar monolayer SiTe has the potential to be a promising catalyst for visible light photocatalytic water-splitting.
Article
Crystallography
Meng Zeng, Hongmei Chen, Xiaoma Tao, Yifang Ouyang
Summary: Three-dimensional graphene networks (3DGN) can be used as reinforcement for aluminum matrix composites due to their unique wrinkled structure and cost-effectiveness. This study investigates the mechanical properties and corrosion resistance of 3DGN in Al matrix. Results show that the densification of 3DGN/Al composites slightly decreases with increasing 3DGN content. Additionally, the addition of 3DGN aggravates the corrosion of aluminum compared to pure aluminum. This study provides a reference for future research on graphene-reinforced aluminum matrix composites.
Article
Physics, Applied
Yushui Tian, Yulu Zhou, Miao Zhao, Yifang Ouyang, Xiaoma Tao
Summary: The effect of VB metal doping HfO2 and a metal co-doping method based on electronic compensation to regulate oxygen defects and improve ferroelectricity in HfO2-based ferroelectric thin films are studied. The results show that co-doping with Sc-Nb and Sc-Ta is an effective method to enhance ferroelectricity in HfO2.
APPLIED PHYSICS LETTERS
(2023)
Article
Physics, Applied
Yushui Tian, Yulu Zhou, Miao Zhao, Yifang Ouyang, Xiaoma Tao
Summary: The effects of cerium doping and oxygen defects in ferroelectric Hf0.5Zr0.5O2 (HZO) were systematically studied using first-principles calculations. The combined effect of Ce atoms and oxygen vacancies significantly improved the orthorhombic phase fraction in HZO, and the mechanism behind this phenomenon was investigated. The optimal concentrations of Ce doping and oxygen vacancies were determined to be 9.375 formula unit%. The interaction between Ce doping and oxygen defects was also discussed in terms of structural stability and electrical balance. These findings are valuable for the preparation of Ce-doped HZO ferroelectric thin films and provide insights for the study of other dopants.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Physics, Multidisciplinary
Weining Tan, Shaolong Zheng, Yulu Zhou, Xiaoping Wei, Ligang Zhang, Xiaoma Tao, Yifang Ouyang
Summary: The structural, mechanical, lattice-dynamic, anisotropic, electronic, and thermal properties of M2SX (M=Sc, Y; X=B, C, N) were studied using density functional theory. The results show that all phases meet the criteria for thermodynamic, mechanical, and dynamic stability. Sc2SN exhibits the highest bulk modulus, shear modulus, and Young's modulus, indicating a brittle behavior. The elastic anisotropy of M2SX shows that Sc2SC is the most isotropic among the six phases. Sc2SC and Y2SC are identified as indirect-bandgap semiconductors, while the other phases exhibit metallic characteristics. The calculated data provide valuable guidance for future development and research on S-based MAX phases.
Article
Materials Science, Multidisciplinary
Fali Liu, Liyang Fang, Zhiying Li, Yongkang Tan, Jiang Wang, Xiancong He, Guanglong Xu, Yifang Ouyang, Xiaoma Tao
Summary: The solid-solid diffusion reaction and growth kinetics of the Mg-Ce system were investigated using diffusion coupling technique. Four intermetallic compounds (Mg12Ce, Mg41Ce5, Mg3Ce, MgCe) and one solid solution phase (δCe) were observed in the diffusion zone at temperatures ranging from 673 K to 823 K. The growth process in the diffusion area was mainly controlled by bulk diffusion. The diffusion activation energy of Mg3Ce was found to be the highest among the intermetallic compounds. The mechanical properties of the intermetallic compounds were characterized using nanoindentation and first-principles calculations, showing that Mg12Ce had the highest Young's modulus (66.08 GPa) and hardness (2.14 GPa). The obtained diffusion kinetic properties and mechanical properties of the Mg-Ce system provide valuable data for the development of new magnesium-rare earth alloys.
Article
Thermodynamics
Liyang Fang, Jun Wang, Chenran Xu, Xiancong He, Guanglong Xu, Xiaoma Tao, Yifang Ouyang, Yong Du
Summary: This study investigated the diffusion behavior and mechanical properties of the Zr-Nb-Hf system using diffusion couple technology and nanoindentation techniques. The diffusion coefficients and mechanical properties were calculated, and the wear resistance and resistance to plastic deformation of the alloys were inferred. These findings provide valuable insights into the diffusion kinetics and mechanical properties of the Zr-Nb-Hf system and offer references for the development of Zr-NbHf-based alloys with exceptional properties.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Yushui Tian, Yulu Zhou, Miao Zhao, Yifang Ouyang, Xiaoma Tao
Summary: The effect of Ce doping on the structure and oxygen defects of ferroelectric HfO2 was studied, and the optimal doping concentration for the formation of ferroelectric phase was determined. The mechanism of Ce doping and its role in promoting the formation of oxygen vacancies in HfO2 were also investigated.
JOURNAL OF SOLID STATE CHEMISTRY
(2023)
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)