Article
Chemistry, Inorganic & Nuclear
Joao Elias F. S. Rodrigues, Javier Gainza, Federico Serrano-Sanchez, Mateus M. Ferrer, Guilherme S. L. Fabris, Julio R. Sambrano, Norbert M. Nemes, Jose L. Martinez, Catalin Popescu, Jose A. Alonso
Summary: Skutterudite-type compounds filled with different elements show improved thermoelectric performance by reducing thermal conductivity, but the mechanism affecting bulk moduli does not come from lattice expansion.
INORGANIC CHEMISTRY
(2021)
Article
Engineering, Electrical & Electronic
Puneet Kaur, Atul Khanna
Summary: Alkaline earth and zinc vanadate samples prepared by solid state reaction method exhibit distinct crystal structures, good electrical properties, and intense photoluminescence, which are significant for the development of novel luminescent materials.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Materials Science, Multidisciplinary
Hong-Jie Pang, Hao Yu, Wei-Jian Li, Liu-Cheng Chen, Peng-Fei Qiu, Qing Peng, Xiao-Jia Chen
Summary: The effects of topological states on the thermoelectric performance of a Yb-filled CoSb3 skutterudite are studied. The nontrivial topological states are revealed by ab initio calculations and inferred from anomalous Hall conductivity and magnetoresistance. The linear bands associated with the topological states result in low effective mass and high carrier mobility, leading to high power factor. Additionally, filling the voids with Yb atoms raises the valley degeneracy, favoring the Seebeck coefficient and density-of-states effective mass. These effects contribute to the high power factor of the Yb-filled CoSb3 skutterudite. Our results highlight the crucial role of topological states in improving the performance of thermoelectric materials.
Article
Materials Science, Multidisciplinary
Xin Zheng, Airan Li, Shuo Liu, Zhongkang Han, Min Zhang, Feng Liu, Chenguang Fu, Tiejun Zhu
Summary: This study investigates the influence of negatively charged defects on the n-type thermoelectric properties of Zintl phases from both theoretical and experimental perspectives. The results show that suppressing the formation of specific defects can successfully achieve n-type conduction, and further isoelectronic alloying and donor doping can significantly improve the thermoelectric performance of the material.
Article
Materials Science, Ceramics
Ying Qiang Jia, Wei Kun Luo, Lei Li, Shu Ya Wu, Xiang Ming Chen
Summary: MSO4 (M = Ca, Sr, Ba) ceramics with different structures and microwave dielectric properties were studied. The characteristics of BaSO4 and SrSO4 having near-zero tau(f) make them potential candidates for low epsilon(r) microwave dielectric ceramics.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Chen Chen, Meng-hui Wang, Lin-Yan Feng, Lian-Qing Zhao, Jin-Chang Guo, Hua-Jin Zhai, Zhong-hua Cui, Sudip Pan, Gabriel Merino
Summary: We report a class of clusters containing a planar hexacoordinate silicon atom, and describe their structures and properties in detail. Heavier alkaline-earth atoms stabilize the peripheral ring by forming covalent bonds with silicon, while lighter homologues exhibit repulsive interactions due to electrostatic forces. Furthermore, we find that the planarity of the silicon core and the attractive nature of all six contacts are maintained in N-heterocyclic carbene and benzene-bound complexes, which has important practical applications.
Article
Nanoscience & Nanotechnology
Dandan Qin, Wenjing Shi, Yunzhuo Lu, Wei Cai, Jiehe Sui
Summary: Si doping in nanocomposites can enhance thermoelectric performance in filled skutterudites. Si doping reduces Yb filling fraction and forms CoSi nanoparticles, leading to enhanced power factor and reduced electronic thermal conductivity. However, the CoSi nanoparticles also disrupt phonon transport and impact lattice thermal conductivity. Despite the adverse effects of residual YbSb2 second phases, the overall integration effect still improves thermoelectric performance.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Bin Huo, Rui Sun, Bo Jin, Lingfei Hu, Jian-Hong Bian, Xiao-Ling Guan, Caixia Yuan, Gang Lu, Yan-Bo Wu
Summary: The study predicted stable alkaline earth complexes where the metal centers were in their stable +2 oxidation state and participated in bonding with the pi orbitals of Cp ligands using their d orbitals, mimicking the bonding behavior of transition metals.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Xuelin Dong, Lina Wang, Guanjun Wang, Mingfei Zhou
Summary: The reactions of alkaline-earth metal atoms (Ca, Sr, and Ba) with carbon dioxide were studied using infrared spectroscopy and density functional calculations. The results showed the formation of oxalate complexes and carbonate-carbonyl complexes. The bonding analysis revealed that the attractive forces between the metal atoms and the ligands were mainly governed by electrostatic attraction, with covalent orbital interactions playing an important role.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Materials Science, Ceramics
Yingying Shi, Wenjun Zheng
Summary: Hydrothermal synthesis of perovskite-type oxides MZrO3 (M = Ba, Sr, Ca) was studied in this research. The nucleation mechanism was investigated based on XRD, SEM and Raman characterizations. It was found that negatively charged cyclic tetramer complexes played a major role in the nucleation process. The reactive activation energy increased with the decreasing of M2+ ionic radius, leading to a decrease in reactive activity.
CERAMICS INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
J. S. Sarmento, D. V. M. Paiva, E. de Araujo, M. A. S. Silva, A. S. B. Sombra, S. E. Mazzetto, P. B. A. Fechine
Summary: A series of MCuSi4O10 (M = Ca2+, Sr2+ and Ba2+) electroceramics with promising microwave dielectric properties have been prepared and characterized. The electroceramics show a thermo-activated process with activation energy (E-a) values between 0.65 and 1.66 eV. The impedance spectroscopy and dielectric resonator antenna measurements reveal the electrical contributions of grain and grain boundaries. The CCOS and BCSO-based DRAs exhibit a near-zero temperature coefficient of resonant frequency (tau(f)), indicating their potential as commercial antennas for C- and X-band applications.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2023)
Article
Materials Science, Ceramics
Aubrey L. Fry, Christian Krug, Lukas Ladinger, Tanja Lube, Seong H. Kim, John C. Mauro
Summary: This study investigates the effect of field strength on fracture toughness in alkaline earth aluminoborosilicate glasses and finds a strong correlation between fracture toughness, plasticity, and hardness.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Inorganic & Nuclear
Evgeny Goreshnik, Zoran Mazej
Summary: Crystal growth from anhydrous HF solutions of M2+ (M = Ca, Sr, Ba) and [AuF6]- (molar ratio 1:2) produced various compounds with different crystal structures. The crystal structures exhibit diversity, including layered structure and three-dimensional networks. It is found that the previously reported compounds M(AuF6)(2) do not correspond to the reported chemical formula. Additionally, crystal structures of some byproducts were observed.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Wen-Juan Tian
Summary: The modification of alkaline-earth metals to the energy unfavorable triple-ring B-36 results in a family of stable triple-ring tubular MB36 (M = Mg, Ca, Sr, Ba). These structures exhibit high energy favorable properties, chemical stability, and the possibility of experimental synthesis, supported by large energy gaps, high formation energy, and highly negative NICS values.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Chao Yong, Ying Lei, Rui Liu, Yu Li, Lei Tao, Feng Gao, Jin Qiu, Yinghui Liu, Huaichuan Hu
Summary: Nearly single-phase Yb-filled and Te-doped YbxCo4Sb11.5Te0.5 were prepared by microwave and further densified by spark plasma sintering. The experimental results show that Yb filling and Te doping significantly improve the electrical properties and reduce the lattice thermal conductivity. The maximum power factor of Yb0.2Co4Sb11.5Te0.5 is 4364.45 mu Wm- 1K-2 at 675 K. Analysis suggests that the resonance scattering from Yb filling and the defect scattering and stress field fluctuation introduced by Te doping effectively limit the thermal transport performance. The total thermal conductivity of Yb0.2Co4Sb11.5Te0.5 is 2.68-3.74 Wm-1 K -1 in the temperature range of 300-775 K, and the maximum ZT is 1.25 at 775 K, indicating that Yb filling and Te doping improve the electrical properties and reduce the thermal conductivity by limiting the mean free path of phonons.
MATERIALS RESEARCH BULLETIN
(2023)
Article
Chemistry, Physical
Saara Laulumaa, Michael Marek Koza, Tilo Seydel, Petri Kursula, Francesca Natali
JOURNAL OF PHYSICAL CHEMISTRY B
(2019)
Article
Physics, Applied
C. Candolfi, M. M. Koza, U. Aydemir, W. Carrillo-Cabrera, Yu. Grin, F. Steglich, M. Baitinger
JOURNAL OF APPLIED PHYSICS
(2020)
Article
Chemistry, Physical
Emanuel Bahn, Leidy A. Hoyos Giraldo, Vitalii Kuznetsov, Irene Calvo-Almazan, Mohamed Zbiri, Michael M. Koza, Thomas C. Hansen, Paul F. Henry, Alain Lapp, Stephanie Pouget, Monica Mesa, Peter Fouquet
Article
Chemistry, Multidisciplinary
Hailong Li, Julian Mars, Wiebke Lohstroh, Michael Marek Koza, Hans-Juergen Butt, Markus Mezger
Summary: In this study, the translational diffusion coefficient of water in ice/clay nanocomposites was determined using quasi-elastic neutron scattering, revealing the formation of a premelting layer at the interface with different clay surfaces affecting water mobility and reaching plateau values below the supercooled bulk water.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
G. Noguere, J. P. Scotta, S. Xu, E. Farhi, J. Ollivier, Y. Calzavarra, S. Rols, M. Koza, J. I. Marquez Damian
Summary: Dynamic structure factors for liquid water were calculated using a composite model, with systematics of model parameters deduced from neutron scattering data analysis and molecular dynamics simulations. The composite model was found to improve the comparison to experiments, particularly regarding the frequency shift and broadening of vibrational bands.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Pontus Laurell, Allen Scheie, Chiron J. Mukherjee, Michael M. Koza, Mechtild Enderle, Zbigniew Tylczynski, Satoshi Okamoto, Radu Coldea, D. Alan Tennant, Gonzalo Alvarez
Summary: Researchers utilized inelastic neutron scattering to implement a model-independent measurement of entanglement based on three entanglement witnesses, successfully inferring the quantum state in the material. The study found quantum Fisher information to be a particularly robust method for experimental entanglement detection, while one and two-tangles require more careful analysis. These results lay the foundation for a general entanglement detection protocol for quantum spin systems.
PHYSICAL REVIEW LETTERS
(2021)
Article
Biochemistry & Molecular Biology
Antonino Calio, Cecile Dubois, Stephane Fontanay, Michael Marek Koza, Francois Hoh, Christian Roumestand, Philippe Oger, Judith Peters
Summary: Deep-sea life forms have evolved mechanisms to adapt to high-pressure conditions through changes in protein structure and dynamics.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Crystallography
Doaa Omar A. Ali, Marco Fabbiani, Loic Coulomb, Simon Bosc, Benjamin Villeroy, Camille Estournes, Claude Estournes, Michael Marek Koza, Mickael Beaudhuin, Romain Viennois
Summary: We propose a new reactive spark plasma sintering (RSPS) technique to synthesize the rhombohedral Ca14Si19 phase. The RSPS approach significantly reduces the synthesis time to a few minutes. Through electrical resistivity measurements, we determine the energy band gap of Ca14Si19 to be Eg = 0.145(15) eV. The Seebeck coefficient indicates Ca14Si19 as a room temperature p-type semiconductor, but it becomes n-type with increasing temperature due to the compound's narrow bandgap.
Article
Chemistry, Multidisciplinary
Jiawei Zhang, Daisuke Ishikawa, Michael M. Koza, Eiji Nishibori, Lirong Song, Alfred Q. R. Baron, Bo B. Iversen
Summary: We have revealed the correlation between loosely bonded atoms and strong anharmonicity in thermoelectric material InTe, using chemical bonding analysis, inelastic X-ray and neutron scattering, and first principles phonon calculations. Our findings indicate that highly anharmonic phonons in InTe arise from the covalency between delocalized In1+ 5s(2) lone pair electrons and Te 5p states. This work provides insights into the microscopic origin of strong anharmonicity in rattling atoms and has implications for designing efficient thermoelectric materials.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Materials Science, Multidisciplinary
R. Viennois, M. Beaudhuin, M. M. Koza
Summary: We present a combined experimental and theoretical study on the lattice dynamics of the type IX clathrate Ba24Ge100. Experimental observations reveal low-energy optical modes related to the motion of Ba atoms and the open Ge@20 cages. The phonon participation ratio indicates that these modes are localized, but their Q dependence suggests that the dynamics of the Ba guests are correlated. Additionally, we observe a strong change in the spectral weight of these modes during a temperature-induced structural transformation.
Article
Chemistry, Multidisciplinary
Tilo Seydel, Michael Marek Koza, Olga Matsarskaia, Alexander Andre, Santanu Maiti, Michelle Weber, Ralf Schweins, Sylvain Prevost, Frank Schreiber, Marcus Scheele
Article
Materials Science, Multidisciplinary
S. E. Nikitin, D. G. Franco, J. Kwon, R. Bewley, A. Podlesnyak, A. Hoser, M. M. Koza, C. Geibel, O. Stockert
Article
Materials Science, Multidisciplinary
Romain Viennois, Michael Marek Koza, Regis Debord, Pierre Toulemonde, Hannu Mutka, Stephane Pailhes
Article
Materials Science, Multidisciplinary
D. T. Adroja, Shivani Sharma, C. Ritter, A. D. Hillier, Duc Le, C. Tomy, R. Singh, R. Smith, M. Koza, A. Sundaresan, S. Langridge
Article
Materials Science, Multidisciplinary
M. Songvilay, S. Petit, M. Koza, S. Rols, E. Suard, V Skumryev, C. Martin, F. Damay
