Role of GdO addition in the structural stability of cubic Gd2O3 at high pressures: Determination of the equation of states of GdO and Gd2O3

Garg, A.B.; Muñoz, A.; Anzellini, S.; Sánchez-Martín, J.; Turnbull, R.; Díaz-Anichtchenko, D.; Popescu, C.; Errandonea, D.

doi:10.1016/j.mtla.2024.102064

Materialia

2024

DOI: 10.1016/j.mtla.2024.102064

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Role of GdO addition in the structural stability of cubic Gd2O3 at high pressures: Determination of the equation of states of GdO and Gd2O3

A.B. Garg,

A. Muñoz,

S. Anzellini

et al.

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2024

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Cited by 2 publications

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Density Functional Theory Study of Lanthanide Monoxides under High Pressure: Pressure-Induced B1–B2 Transition

Ferrari,

Errandonea

2024

Crystals

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Using density functional theory, we study the influence of hydrostatic pressure on the crystal structure of lanthanide monoxides, focusing on the monoxides formed by the fifteen elements of the lanthanide series, from La to Lu. Calculations are performed using two methods for the ambient pressure B1 (NaCl type) structure, the general gradient approximation (GGA) and the local density approximation (LDA). Through a systematic comparison with existent experimental data, we find that the first method agrees better with the experiments. In addition, considering other cubic structures previously reported for lanthanide monoxides, as B2 (CsCl type) and B3 (ZnS type), we explore the possibility of the occurrence of pressure-induced phase transitions. Based on the better accuracy of GGA to describe the B1 phase at ambient conditions, we exclusively use GGA for the high pressure study. We find, for the fifteen studied compounds, that, at ambient pressure, the B1 structure is the one with the lowest enthalpy, being therefore the most thermodynamically stable structure. We also determine that, at elevated pressures, all the studied compounds undergo a structural phase transition to the B2 phase. We finally establish the relationship between pressure and volume of the unit cell, along with the associated isothermal equation of state, determining the bulk modulus.

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Density Functional Theory Study of Lanthanide Monoxides under High Pressure: Pressure-Induced B1–B2 Transition

Ferrari,

Errandonea

2024

Crystals

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Synthesis, Structural Characterization, and Infrared Analysis of Double Perovskites Pr2NiMnO6, Gd2NiMnO6, and Er2NiMnO6 Functional Nano-Ceramics

Elhamel,

Hebboul,

Benbertal

et al. 2024

Nanomaterials

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We synthesized Pr2NiMnO6, Gd2NiMnO6, and Er2NiMnO6 double perovskites in a nano-ceramic form by a sol–gel method. By means of room-temperature X-ray powder diffraction measurements, we determined the crystal structure of the three compounds, which is monoclinic, corresponding to a double perovskite structure, described by space group P21/n structure. From the determined structures, the bulk moduli were estimated to be 173–179 GPa. The average size particle of nanoparticles was determined from X-ray diffraction by the Langford method plot and by the Scherrer formula. The morphology and homogeneity of nanoparticles were analyzed by scanning electron microscopy. We found that they form compact agglomerations of approximately 200 nm in diameter. Fourier transform infrared spectroscopy measurements were performed, determining the absorption spectrum. The assignment of the measured infrared absorption bands is discussed.

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Role of GdO addition in the structural stability of cubic Gd2O3 at high pressures: Determination of the equation of states of GdO and Gd2O3

Cited by 2 publications

References 59 publications

Density Functional Theory Study of Lanthanide Monoxides under High Pressure: Pressure-Induced B1–B2 Transition

Density Functional Theory Study of Lanthanide Monoxides under High Pressure: Pressure-Induced B1–B2 Transition

Synthesis, Structural Characterization, and Infrared Analysis of Double Perovskites Pr2NiMnO6, Gd2NiMnO6, and Er2NiMnO6 Functional Nano-Ceramics

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