Article
Physics, Condensed Matter
Xingyu Hao, Hailiang Zhu, Zhiying Guo, Haijing Li, Yu Gong, Dongliang Chen
Summary: This study investigated the structural phase sequence of topological insulator Bi2Se3 under high pressure, revealing that the presence of the C2/c phase is closely related to pressure conditions and is dynamically unstable.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Baris Avar, Tuncay Simsek, Sadan Ozcan, Arun K. Chattopadhyay, Bora Kalkan
Summary: Nanostructured (FeCoNi)(70)Ti10B20 alloy was synthesized by mechanical alloying process, with solid solution formation observed from the onset of milling. Crystallite size and lattice strains appeared stabilized after 20 hours of milling, while prolonged milling led to the formation of amorphous phase. High-pressure studies confirmed stability of the amorphous phase up to 30 GPa pressure, with improved soft magnetic properties observed after annealing at 350 degrees C.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Geochemistry & Geophysics
Guillaume Morard, Daniele Antonangeli, Johann Bouchet, Attilio Rivoldini, Silvia Boccato, Francesca Miozzi, Eglantine Boulard, Helene Bureau, Mohamed Mezouar, Clemens Prescher, Stella Chariton, Eran Greenberg
Summary: This study investigates the structure and density evolution of liquid FeO under extreme conditions using in situ high-pressure and high-temperature X-ray diffraction experiments, ab initio simulations, and thermodynamic calculations. The results reveal a shortening of the Fe-Fe distance and a smooth evolution of liquid density, providing insights into the properties of liquid FeO.
JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH
(2022)
Article
Spectroscopy
Jose Avelar S. Silva, Daniel L. Militao Vasconcelos, Raphaela Araujo de Lima, Adrya J. P. Cordeiro, Paulo Tarso C. Freire
Summary: The structural and vibrational properties of glycyl-L-phenylalanine dipeptide were investigated using vibrational spectroscopy and first-principle calculations. It was found that conformational changes occur under different pressures, but the original state can be recovered during decompression.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2024)
Article
Physics, Multidisciplinary
Salvador Herrera-Velarde, Jose Ramon Villanueva-Valencia, Paola Mendoza-Espinosa, Ramon Castaneda-Priego
Summary: Studying the conformational changes and stability of interacting double-stranded DNA under high hydrostatic pressure in biological systems is crucial. It can provide insights into the physiological conditions for life, the functionality of bioche- mical processes in extreme thermodynamic conditions, and the mechanisms of viral replication.
FRONTIERS IN PHYSICS
(2023)
Article
Chemistry, Physical
Haiwa Zhang, Guozhao Zhang, Jia Wang, Qinglin Wang, Hongyang Zhu, Cailong Liu
Summary: The study found that PbS nanocrystal quantum dots exhibit a similar structural phase transition path to bulk and nanocrystal PbS under high pressure, with coexistence of electronic conduction and ionic conduction and generally higher resistivity. At pressures above 9.1 GPa, deviatoric stress drives the fusion of nanoparticles, leading to a reduction in grain boundary effect and a significant influence on dielectric performance.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Zhuyi Zhang, Xuliang Chen, Chao An, Shuyang Wang, Lili Zhang, Yonghui Zhou, Min Zhang, Jian Zhou, Zhaorong Yang
Summary: A temperature-pressure phase diagram for EuAgAs, a material with promising properties in the study of magnetism and topology, is constructed. The changes in magnetic and electrical properties of EuAgAs under high pressure are investigated. The results reveal the pressure-induced magnetic and structural phase transitions, as well as the emergence of negative colossal magnetoresistance.
MATERIALS TODAY PHYSICS
(2023)
Article
Chemistry, Physical
Jinbo Zhang, Weiwei Xia, Mingtao Li, Zhipeng Yan, Saqib Rahman, Xianghua Zeng, Lin Wang, Jaeyong Kim
Summary: The study investigates the effects of pressure on the crystal structure, band gap, and transport behavior of mixed-valence compound Sn3O4. The results show a transition in transport mechanism under pressure, with significant changes in band gap and resistance. These findings suggest potential applications in photocatalysis and provide insights for high-performance photoelectric device design.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
A. Liang, C. Popescu, F. J. Manjon, P. Rodriguez-Hernandez, A. Munoz, Z. Hebboul, D. Errandonea
Summary: This study reports a characterization of the high-pressure behavior of zinc iodate, revealing two subtle isosymmetric structural phase transitions and providing evidence of a nonlinear behavior of phonons and changes induced by pressure on the coordination sphere of the iodine atoms. The formation of metavalent bonding at high pressure, favored by the lone-electron pairs of iodine, is also discussed. Additionally, the pressure dependence of unit-cell parameters, volume, and bond distances is reported, as well as an equation of state describing the pressure dependence of the volume. Phonon frequencies and their symmetry assignments and pressure dependence are also presented.
Article
Chemistry, Physical
Wenpeng Wang, Jing Liang, Qijun Liu, Fusheng Liu, Zhengtang Liu
Summary: The static compression behavior of 1,5-diamino-1H-1,2,3,4-tetrazole (DAT) was investigated using dispersion corrected density functional theory (DFT-D) calculations in the pressure range of 0-20 GPa. The results showed isotropic compressibility of unit cell constants and isostructural phase transitions occurring at 7 and 17 GPa, with strengthened intermolecular interactions intensifying crystal packing.
Article
Materials Science, Multidisciplinary
Ilknur Kars Durukan, Meryem Evecen, Yasemin O. Ciftci
Summary: This study investigates the structural, elastic, vibrational, electronic, and thermodynamic properties of thermodynamically important YbAu compound under pressure. The compound is found to be mechanically and dynamically stable, exhibiting brittle and ionic bonding properties. In addition, the electronic structure and thermodynamic properties are thoroughly analyzed.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Yuqiang Li, Yuhong Li, Qiang Zhang, Ningning Su, Jinlu Sun, Ningru Xiao, Yang Liu, Yuyao Liu, Jianxin Zhang, Hongwei Liu
Summary: The pressure-induced structural phase transition and metallization of FePSe3 and MnPSe3 were investigated using first-principles calculation. Reversible structural transitions were found from R3 structure to C2/m structure and then to P31m structure for both FePSe3 and MnPSe3. The transitions occurred at different pressure points, reflecting from pressure-dependent enthalpy calculation, cell volume collapses, and sudden changes of lattice parameters. The computed metallization transition was also observed for FePSe3 and MnPSe3 at different pressure points. The study provides insights into the electronic structure and metallization of transition metal thiophosphates XPSe3-type family under extreme conditions.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Physics, Multidisciplinary
Ying Guo, Yumeng Fang, Jun Li
Summary: Detailed DFT calculations were performed to study the properties of crystalline CaF2 in different structures, determining the pressure thresholds for phase transitions and the possibility of coexistence of two phases under high pressure. The pressure dependence of mechanical and thermodynamic properties of CaF2, as well as the behavior of material hardness during phase transitions, were also investigated. Additionally, the electronic structure of CaF2 was analyzed, indicating that the crystal remains an insulator throughout the 0-150 GPa pressure range.
Article
Physics, Multidisciplinary
Hui Li, Shuailing Ma, Jili Ye, Xin Wang
Summary: The pyrochlore manganate In2Mn2O7 is a very promising ferromagnetic semiconductor material with low electron effective mass, high Curie temperature, and structural stability. Experimental results showed that the structure of In2Mn2O7 is very stable under high pressure, making it suitable for extreme environments.
FRONTIERS IN PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Xue Yi Yang, Ke Liu, Shi Hao Zhang, Li Deng, Cai Cheng
Summary: This study systematically investigates the mechanical and thermodynamic properties of ZrxNb(1-x) alloys at different pressures, and finds that increasing the Zr content improves the mechanical stability and thermal stability of the alloys. The research results provide valuable references for the application of ZrxNb(1-x) alloys under high pressure in the future.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Eduardo Martinez Castellano, Javier Yeste, Manuel Abuin, Maria del Carmen Martinez-Tomas, Oleksii Klymov, Vicente Munoz-Sanjose, Miguel Montes Bajo, Adrian Hierro
Summary: The integration of thin Cd(Zn)O films on GaAs is demonstrated to have high optical performance and functionality in the mid-IR. This opens up possibilities for the development of future hybrid Cd(Zn)O/GaAs technology.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Maksym Yermakov, Roman Pshenychnyi, Anatoliy Opanasyuk, Yuriy Gnatenko, Oleksii Klymov, Maria del Carmen Martinez-Tomas, Vicente Munoz-Sanjose
Summary: This paper investigates the influence of the Mg/Zn molar concentration ratio in the precursor on the structural, optical, and chemical properties of Cu2MgxZn1-xSnS4 films. The results show that replacing zinc with magnesium improves the quality of the solid solution and reduces the band gap in the concentration range of y < 0.3. Successful incorporation of Mg in thin layers is confirmed.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
Robin Turnbull, Javier Gonzalez-Platas, Akun Liang, Dequan Jiang, Yonggang Wang, Catalin Popescu, Placida Rodriguez-Hernandez, Alfonso Munoz, Jordi Ibanez, Daniel Errandonea
Summary: We conducted an experimental and theoretical high-pressure study on Na3Bi(IO3)6 and found a first-order pressure-induced phase transition at around 9.5 GPa. This phase transition resulted in a doubling of the primitive cell volume and a decrease in the volume per formula unit. The transition also led to a decrease in the indirect electronic bandgap and revealed highly anisotropic compressibility of the ambient pressure phase.
RESULTS IN PHYSICS
(2023)
Article
Chemistry, Physical
Natalia Majewska, Alfonso Munoz, Ru-Shi Liu, Sebastian Mahlik
Summary: This study compares the changes in the luminescence properties of Ga2O3:Cr3+ modified by Al or Sc ion substitution (chemical pressure) and hydrostatic pressure. Ga2-x Al x O3:Cr3+ exhibits the same behavior under chemical and mechanical pressure, while Ga2-x Sc x O3:Cr3+ shows different behavior. Al substitution affects the crystal volume but not the chemical bond angles in the Cr3+ local environment, whereas Sc ions cause lattice distortion and influence the chemical bond lengths and angles. The energy structure diagrams of the d(3) configuration of Cr3+ ion as a function of pressure are calculated by considering the pressure dependence of the Racah parameters. It is suggested that the method and diagrams presented in this paper should be used for interpreting high-pressure experiments involving Cr3+ and other transition metals.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
O. Gomis, R. Vilaplana, E. Perez-Gonzalez, J. Ruiz-Fuertes, P. Rodriguez-Hernandez, A. Munoz, D. Errandonea, A. Segura, D. Santamaria-Perez, P. Alonso-Gutierrez, M. L. Sanjuan, I. M. Tiginyanu, V. V. Ursaki, F. J. Manjon
Summary: Optical absorption measurements were performed on two phases (defect stannite and defect chalcopyrite) of the ordered-vacancy compound ZnGa2Se4. The direct bandgap energy of both phases exhibited a non-linear pressure dependence with a blueshift up to 10 GPa and a redshift at higher pressures. The different behavior of the phases in these pressure ranges was discussed in relation to pressure-induced order-disorder processes at cation sites. Measurements on downstroke after increasing pressure to 22 GPa showed a decrease in the direct bandgap energy compared to the original samples, indicating the formation of different disordered phases on decreasing pressure.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Alka B. Garg, David Vie, Placida Rodriguez-Hernandez, Alfonso Munoz, Alfredo Segura, Daniel Errandonea
Summary: Through diffuse reflectivity measurements in InNbO4, ScNbO4, YNbO4, and eight rare-earth niobates, it is found that Tauc plot analysis gives erroneous estimates of the bandgap energy, while accurate results are obtained considering excitonic contributions using the Elliot-Toyozawa model. The bandgaps are 3.25 eV for CeNbO4, 4.35 eV for LaNbO4, 4.5 eV for YNbO4, and 4.73-4.93 eV for SmNbO4, EuNbO4, GdNbO4, DyNbO4, HoNbO4, and YbNbO4. The results indicate that rare-earth substitution has little effect on the bandgap energy and that they have the largest bandgap due to the mainly contribution from Nb 4d and O 2p orbitals near the Fermi level. YNbO4, CeVO4, and LaNbO4 have smaller bandgaps because of the contribution from rare-earth atom 4d, 5d, or 4f orbitals to the states near the Fermi level.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Materials Science, Multidisciplinary
A. L. J. Pereira, J. A. Sans, O. Gomis, D. Santamaria-Perez, S. Ray, A. Godoy-Jr, A. S. da Silva-Sobrinho, P. Rodriguez-Hernandez, A. Munoz, C. Popescu, F. J. Manjon
Summary: In this study, the structural and vibrational properties of C-type Y2O3 under hydrostatic compression were investigated through a combination of high-pressure X-ray diffraction, Raman scattering experimental measurements, and ab initio theoretical calculations. The results confirmed the phase transition sequence of C-type to B-type to A-type on the upstroke and A-type to B-type on the downstroke. This finding is consistent with other rare-earth sesquioxides with similar ionic radii as Y. The good agreement between experimental and calculated results allowed for a more detailed understanding of the effect of pressure on rare-earth sesquioxides.
RESULTS IN PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Indrani. G. Shanmugapriya, Supratik Mukherjee, Alfonso Munoz, Ganapathy Vaitheeswaran, Srinivasan Natarajan
Summary: In this study, compounds belonging to the palmierite structure with different transition metal substitutions were prepared and their optical properties were examined. The substitution of transition metals was found to reduce the overall band gap, and band structure calculations supported this finding by providing orbital information.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
E. Bandiello, S. Gallego-Parra, A. Liang, J. A. Sans, V. Cuenca-Gotor, E. Lora da Silva, R. Vilaplana, P. Rodriguez-Hernandez, A. Munoz, D. Diaz-Anichtchenko, C. Popescu, F. G. Alabarse, C. Rudamas, C. Drasar, A. Segura, D. Errandonea, F. J. Manjon
Summary: GaGeTe is a layered topological semimetal with two different polytypes, a-GaGeTe and b-GaGeTe. In this study, the high-pressure behavior of these polytypes is investigated through experimental and theoretical methods. The results reveal anisotropic compressibility, phase transitions, and a transition to higher symmetry structures at high pressure. The electronic properties of GaGeTe resemble those of III-VI semiconductors, and pressure-induced amorphization is observed.
MATERIALS TODAY ADVANCES
(2023)
Article
Physics, Condensed Matter
Rahma Khediri, Dalila Hammoutene, Kamel Kassali, P. Rodriguez-Hernandez, Alfonso Munoz
Summary: This paper presents an ab initio study on the properties of Ti2InN, including structural, elastic, vibrational, and thermodynamic properties, using the Density Functional Theory. The study analyzes the evolution of structural properties under hydrostatic pressure, the pressure dependence of vibrational properties, elastic constants, and mechanical properties. It also investigates the thermodynamic properties in a temperature range from 0 to 1000 K.
COMPUTATIONAL CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Tania Garcia-Sanchez, Samuel Gallego-Parra, Akun Liang, Jose Luis Rodrigo-Ramon, Alfonso Munoz, Placida Rodriguez-Hernandez, Javier Gonzalez-Platas, Juan angel Sans, Vanesa Paula Cuenca-Gotor, Hussien H. Osman, Catalin Popescu, Veaceslav Ursaki, Ion M. Tiginyanu, Daniel Errandonea, Francisco Javier Manjon
Summary: The effect of pressure on the structural, vibrational, and optical properties of room-temperature crystallized PbGa2S4 is investigated. X-ray diffraction, Raman scattering, and optical-absorption measurements are conducted at pressures beyond 20 GPa, and the results are compared to ab initio calculations and related compounds. The study reveals a partially reversible pressure-induced decomposition of PbGa2S4 into a mixture of Pb6Ga10S21 and Ga2S3 above 15 GPa, offering a route for the high-pressure synthesis of Pb6Ga10S21, which is isostructural to the stable Pb6In10S21 compound.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Alka B. Garg, David Vie, Placida Rodriguez-Hernandez, Alfonso Munoz, Alfredo Segura, Daniel Errandonea
Summary: Diffuse reflectivity measurements were performed on InNbO4, ScNbO4, YNbO4, and eight rare-earth niobates. Tauc plot analysis provided erroneous estimates of the bandgap energy for InNbO4 and ScNbO4, while accurate results were obtained using the Elliot-Toyozawa model considering excitonic contributions. The bandgaps were found to be 3.25 eV for CeNbO4, 4.35 eV for LaNbO4, 4.5 eV for YNbO4, and 4.73-4.93 eV for SmNbO4, EuNbO4, GdNbO4, DyNbO4, HoNbO4, and YbNbO4. The influence of rare-earth substitution on bandgap energy was minimal, and the largest bandgap resulted from the dominance of Nb 4d and O 2p orbitals near the Fermi level.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)