Article
Chemistry, Physical
Tao Wang, Pan Dong, Jie Li, Yu-Wei You
Summary: Systematic ab initio calculations were performed to investigate the factors affecting the diffusion properties of hydrogen in PdCu alloys. It was found that the diffusion barrier of hydrogen in BCC PdCu alloy is lower than that in FCC PdCu alloy. The interactions among interstitial hydrogen atoms are repulsive in BCC PdCu alloy, while they are attractive in FCC PdCu alloy. These results explain the weaker hydrogen penetration ability in FCC PdCu alloy compared to BCC PdCu alloy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Physics, Condensed Matter
Veerpal Kaur Dhiman, Surya Kant Tripathi, Satya Prakash
Summary: In this study, the structural, electronic, and optical properties of Cu0.125As2S3 and Cu0.25As2S3 configurations with copper impurity at c-face center interstitial site were investigated using density functional theory with generalized gradient approximation. The Cu -S bond lengths decrease, while the As-S bond lengths remain nearly the same with the increase in copper concentration. Both configurations exhibit n-type conductivity and strong p-d hybridization. The optical constants show anisotropy up to 10 eV, but diminish at higher energies. The optical bandgap decreases and the refractive index and reflectivity increase with the increase in copper concentration, suggesting that Cu(0.25)As(2)S(3) can be a good alternative to Ag0.25As2S3 for optical applications.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2023)
Article
Green & Sustainable Science & Technology
Yiran Li, Mengling Lai, Minmin Hu, Shijun Zhao, Bin Liu, Ji-Jung Kai
Summary: This review summarizes the current understanding of the electronic and magnetic properties of two-dimensional (2D) transition metal carbides and/or nitrides (MXenes) from the perspectives of chemical compositions and structural configurations. The potential band-structure modifications and electronic applications of MXenes are emphasized. MXenes, as an important member of post-graphene 2D materials, are still under-explored but have shown promising electronic and magnetic properties.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2022)
Article
Chemistry, Physical
Z. Jing-Ting, H. Yibole, B. Narsu, Z. Q. Ou, O. Haschuluu, O. Tegus, F. Guillou
Summary: This study systematically investigates the crystal structure and magnetic properties of Sc1-xNbxFe2 intermetallics, revealing a hexagonal/cubic dimorphism and the variation of ferromagnetic properties with Nb content.
Article
Physics, Applied
Shukai Yao, Babak Anasori, Alejandro Strachan
Summary: 2D rare-earth metal carbides (MXenes) with novel electronic and magnetic properties and potential as scalable 2D magnets were investigated. The effect of the U parameter on the stability and magnetism of different termination sites was studied. It was found that Mo2NdC2O2 and Mo2NdC2(OH)(2) exhibited magnetic properties regardless of termination and Hubbard U value.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
A. Natik, R. Moubah, H. Lassri, M. Abid
Summary: We investigated the electronic, magnetic, and optical properties of bulk CrI3 under strain using ab-initio calculations. The strain induced noticeable changes in its physical properties. Under both compressive and tensile strains, CrI3 remained ferromagnetic. The absorption coefficient decreased with increasing strain, while the static refractive index increased at low frequencies. CrI3 exhibited an indirect band gap energy, which increased from 1.14 eV to 1.23 eV with applied pressure from 0 GPa to 2.2 GPa. Overall, CrI3 showed multifunctional physical properties for spintronics and optoelectronic applications.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
E. M. Smelova, K. M. Tsysar, D. Galkin, V. I. Zverev, R. R. Gimaev
Summary: This study focuses on the magnetic properties of gold and manganese oxide nanowires. It was found that nanowires with different step edge geometries exhibit ferromagnetic and antiferromagnetic configurations. The study also reveals the influence of oxidation and surface geometry on the magnetic properties of the nanowires.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Yue Hu, Shiming Yan, Deyou Jin, Wen Qiao, Ru Bai, Tiejun Zhou
Summary: The Ki of Fe/MgO, Fe/Pt/MgO, and Fe/Ir/MgO heterostructures with strains from -4.5% to 4.5% were calculated in this study. It was found that the Fe/Pt/MgO and Fe/Ir/MgO exhibited much larger Ki values (2.415 mJ m(-2) and -4.468 mJ m(-2)) compared to Fe/MgO (0.840 mJ m(-2)). Strain can significantly manipulate the magnetic anisotropy of these structures. The origin of these behaviors was analyzed through layer-resolved, orbital-resolved, and k-resolved Ki calculations.
Article
Chemistry, Physical
Xun-Jian Hu, Yi Yang, Chunju Hou, Tong-Xiang Liang
Summary: Perovskite oxides are versatile materials with rich properties, and recent research has shown that freestanding two-dimensional structures down to the monolayer limit can be prepared. The study reveals that 2D perovskite oxides exhibit abnormal band-gap trends, with a gap value lower than the bulk limit, indicating the presence of an unusual quantum size effect. The electronic properties of 2D perovskite oxides evolve with dimension change, with termination-dependent thermodynamic stability and band splitting contributing to the abnormal trends.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Abdelazim M. Mebed, Muhammad Mushtaq, Muhammad Faizan, Riadh Neffati, Amel Laref, Sumegha Godara, Sana Maqbool
Summary: In this study, the adsorption of CO molecule on the (001) surface of Heusler alloy CrCoIrGa was investigated using DFT+U calculations. It was found that the surface retained the bulk atomic positions with no surface reconstruction, but had more spin-polarization and atomic moments due to the presence of unsaturated bonds. The most favorable adsorption configuration was found to be with the CO molecule adsorbed on the top of the Ir atom. This indicates a strong interaction (chemisorption) between the (001) surface and CO gas molecule, suggesting potential applications in gas sensing.
Article
Materials Science, Multidisciplinary
Xinzeng Liang, Jing Bai, Ziqi Guan, Jianglong Gu, Haile Yan, Yudong Zhang, Claude Esling, Xiang Zhao, Liang Zuo
Summary: The effects of site occupation on the phase stability, martensitic transformation, and magnetic and electronic properties of Ni-Mn-In alloys were studied using ab initio calculations. The results showed that site occupation and magnetic states are crucial influencing factors for these properties. Both Ni2Mn1+xIn1-x and Ni2+xMnIn1-x alloys were identified as potential shape memory alloys.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Boyli Ghosh, Ambar Banerjee, Lisa Roy, Rabindra Nath Manna, Rounak Nath, Ankan Paul
Summary: This study investigates the mechanistic pathways of copper-promoted formation of aryl isocyanate from aryl aldehyde. The analysis suggests that the reaction proceeds through radical-based pathways, consistent with experimental findings. Copper salts play a role as an electron pool in this nitrogen transfer reaction.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Kaichen Sun, Xiangyu Shi, Ruirui Gao, Hongzhi Luo
Summary: In the BCC phase of Mn2NiGa1-xCrx, Cr-doping leads to a decrease in martensitic transformation temperature and an increase in saturation magnetization. On the other hand, the FCC phase does not exhibit a phase transition and has very low magnetization.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Sevasti Matsia, Melita Menelaou, Antonios Hatzidimitriou, Vassilis Tangoulis, Nikolia Lalioti, Nikolaos Ioannidis, Laura Bloemer, Berthold Kersting, Athanasios Salifoglou
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2020)
Article
Spectroscopy
Zoi G. Lada, Konstantinos S. Andrikopoulos, Christina D. Polyzou, Vassilis Tangoulis, George A. Voyiatzis
JOURNAL OF RAMAN SPECTROSCOPY
(2020)
Editorial Material
Biochemistry & Molecular Biology
Burgert Blom, Erika Ferrari, Vassilis Tangoulis, Cedric R. Mayer, Axel Klein, Constantinos C. Stoumpos
Article
Chemistry, Inorganic & Nuclear
Nikolia Lalioti, Vassilis Nastopoulos, Nikos Panagiotou, Anastasios Tasiopoulos, Nikolaos Ioannidis, Joris van Slageren, Peng Zhang, Gopalan Rajaraman, Abinash Swain, Vassilis Tangoulis
Summary: The reaction between Dy(O2CMe)(3)•4H(2)O and 1-acetyl-2-napthol (LH) in MeOH yielded the complex [Dy2L6(MeOH)]•MeOH (1•MeOH) with good success. Characterization was done through single-crystal X-ray crystallography, elemental analyses, IR spectra, and powder X-ray patterns. The complex showed slow magnetic relaxation with a single relaxation mechanism under a 0 Oe dc field and two relaxation processes under a 1500 G external magnetic field.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Vassilis Tangoulis, Vassilis Nastopoulos, Nikos Panagiotou, Anastasios Tasiopoulos, Grigorios Itskos, Modestos Athanasiou, Eufemio Moreno-Pineda, Wolfgang Wernsdorfer, Michael Schulze, Ondrej Malina
Summary: The reaction of DyCl3 center dot 6H(2)O, K-3[Co(CN)(6)] and bpyO(2) in H2O successfully synthesized two complex compounds, which were characterized by magnetic and optical studies. The results suggest potential applications of these compounds in the fields of thermometers and luminescence.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Konstantinos Karachousos-Spiliotakopoulos, Vassilis Tangoulis, Anastasios Tasiopoulos, Nikos Panagiotou, Elefhteria Charalambous, Vassilis Nastopoulos, Sotirios Christodoulou
Summary: This study reports a coordination polymer with dual emission in both visible and near-infrared regions and investigates its synthesis, structure, and optical response. The material shows efficient energy transfer and enhanced photoluminescence efficiency.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Konstantinos Karachousos-Spiliotakopoulos, Vassilis Tangoulis, Nikos Panagiotou, Anastasios Tasiopoulos, Vassilis Nastopoulos, Eufemio Moreno-Pineda, Wolfgang Wernsdorfer, Michael Schulze, Alexandre M. P. Botas, Luis D. Carlos
Summary: Two new three-dimensional luminescent thermometers have been synthesized in this study, with compound 1 exhibiting single-molecule magnet behavior and compound 2 being used for temperature sensing in a specific wavelength range.
INORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Eleni Zygouri, Aristeidis Stathis, Stelios Couris, Vassilis Tangoulis
Summary: A nanocomposite based on silica-coated gold nanorods (AuNRs) and aminated silica-covered spin-crossover nanoparticles (SCO NPs) of iron(II) coordination polymer was prepared. The synthesis of SCO NPs was done by the reverse micelle method, while AuNRs were prepared using the seeded-growth method. The nonlinear optical properties of the AuNRs@SCO nanocomposite were studied using the Z-scan technique, revealing their dependence on the amount of SCO NPs grafted onto the AuNRs. However, resonant excitation prevented the observation of SCO-induced NLO switching.
Article
Biochemistry & Molecular Biology
Nikolia Lalioti, Alexander Charitos, John Parthenios, Ondrej Malina, Michaela Polaskova, Martin Petr, Vassilis Tangoulis
Summary: A novel experimental protocol based on a reverse micellar method is presented for the synthesis of graphene oxide (GO)-based hybrids with spin crossover nanoparticles (SCO NPs) of the 1D iron(II) coordination polymer.The NP4 and NP5 hybrids synthesized by introducing different quantities of GO into the aqueous phase show improved morphological homogeneity compared to the pristine [Fe(NH(2)trz)(3)](Br-2) NPs. Magnetic observations reveal a two-step hysteresis behavior for NP4 and NP5, with the critical temperatures observed at different sweep rates.
Article
Chemistry, Inorganic & Nuclear
Christina D. Polyzou, Patroula Gkolfi, Christos T. Chasapis, Vlasoula Bekiari, Ariadni Zianna, George Psomas, Malina Ondrej, Vassilis Tangoulis
Summary: In this study, aminated silica hybrid, spin-crossover nanoparticles (AmNPs) were proposed as potential drug nanocarriers. Drug release experiments at different pH values were conducted, and the interaction of the nanoparticles with calf-thymus DNA and serum albumins, as well as the corresponding binding constants, were investigated using various techniques.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Konstantinos Karachousos-Spiliotakopoulos, Vassilis Tangoulis, Nikos Panagiotou, Anastasios Tasiopoulos, Eufemio Moreno-Pineda, Wolfgang Wernsdorfer, Michael Schulze, Alexandre M. P. Botas, Luis D. Carlos
Summary: The complex [YbCo(CN)6(bpyO2)2(H2O)3]·4H2O synthesized from the reaction of YbCl3·6H2O, K-3[Co(CN)6], and bpyO2 has been characterized and shown to exhibit field-induced single molecule magnet behavior and high-temperature luminescence sensitivity.
DALTON TRANSACTIONS
(2022)
Article
Materials Science, Multidisciplinary
Christina D. Polyzou, Ondrej Malina, Michaela Polaskova, Manoj Tripathi, Alan B. Dalton, John Parthenios, Vassilis Tangoulis
Summary: The study investigates the synthesis of nanoparticles through reverse-micellar synthesis and explores the impact of size and reaction temperature on the nanoparticles in liquid phase exfoliation experiments. The synthesis process is controllable for specific parameters, resulting in nanoparticles with an agglomerated architecture.
JOURNAL OF MATERIALS CHEMISTRY C
(2021)
Article
Chemistry, Inorganic & Nuclear
Vassilis Tangoulis, Christina D. Polyzou, Patroula Gkolfi, Nikolia Lalioti, Ondrej Malina, Michaela Polaskova
Summary: This study discusses the synthesis techniques of 2-D Fe-II SCO particles at the nanometric scale and their impact on magnetic properties, highlighting the importance of size reduction in the context of SCO phenomena.
DALTON TRANSACTIONS
(2021)
Article
Materials Science, Multidisciplinary
Vassilis Tangoulis, Nikolia Lalioti, John Parthenios, Nathan Langford, Eugenia Valsami-Jones, Chrisoula Kakoulidou, George Psomas, Vlasoula Bekiari
C-JOURNAL OF CARBON RESEARCH
(2020)
Article
Chemistry, Inorganic & Nuclear
Patroula Gkolfi, Dimitra Tsivaka, Ioannis Tsougos, Katerina Vassiou, Ondrej Malina, Michaela Polaskova, Christina D. Polyzou, Christos T. Chasapis, Vassilis Tangoulis
Summary: The reverse micelle method was used to synthesize water-soluble silica hybrid, spin-crossover nanoparticles, showing potential as smart MRI agents based on temperature-dependent T2 values from MRI experiments. Lyophilization of the nanoparticle dispersions in water resulted in powders with preserved but modified thermal hysteretic magnetic profiles.
DALTON TRANSACTIONS
(2021)
