0000000000148739
AUTHOR
Daniel Díaz-anichtchenko
showing 5 related works from this author
Characterization of Flux-Grown SmxNd1–xVO4 Compounds and High-Pressure Behavior for x = 0.5
2019
The crystal structure and the vibrational and optical characteristics of flux-grown mixed lanthanide vanadate compounds SmxNd1–xVO4 (x = 0, 0.1, 0.25, 0.5, 0.75 and 1) are reported. A linear, monot...
Pressure-induced chemical decomposition of copper orthovanadate (α-Cu3V2O8)
2021
The high pressure stability of α-Cu3V2O8 has been investigated via complementary high pressure synchrotron X-ray diffraction experiments and theoretical density functional theory calculations. The results of both experiment and theory are in close agreement. The main result of this work is that α-Cu3V2O8 undergoes a pressure-induced chemical decomposition into CuO and V2O5 at a modest pressure of ∼1.35 GPa according to the experimental observations, and at ∼2.45 GPa according to the calculations. The decomposition is investigated with enthalpy calculations and one of the main driving factors is the stability of the octhedral oxygen-coordination of the metal atoms in the decompositon product…
Density-functional study of pressure-induced phase transitions and electronic properties of Zn2V2O7
2021
We report a study of the high-pressure behavior of the structural and electronic properties of Zn2V2O7 by means of first-principle calculations using the CRYSTAL code. Three different approaches have been used, finding that the Becke–Lee–Yang–Parr functional is the one that best describes Zn2V2O7. The reported calculations contribute to the understanding of previous published experiments. They support the existence of three phase transitions for pressures smaller than 6 GPa. The crystal structure of the different high-pressure phases is reported. We have also made a systematic study of the electronic band-structure, determining the band-gap and its pressure dependence for the different poly…
Comparative study of the high-pressure behavior of ZnV2O6, Zn2V2O7, and Zn3V2O8
2020
We report a study of the high-pressure structural behavior of ZnV2O6, Zn2V2O2, and Zn3V2O8, which has been explored by means of synchrotron powder x-ray diffraction. We found that ZnV2O6 and Zn3V2O8 remain in the ambient-pressure structure up to 15 GPa. In contrast, in the same pressure range, Zn2V2O2 undergoes three phase transitions at 0.7, 3.0, and 10.8 GPa, respectively. Possible crystal structures for the first and second high-pressure phases are proposed. Reasons for the distinctive behavior of Zn2V2O2 are discussed. The compressibility of the different polymorphs has been determined. The response to pressure is found to be anisotropic in all the considered compounds and the room-temp…
Comparative Study of the Compressibility of M3V2O8 (M = Cd, Zn, Mg, Ni) Orthovanadates
2022
We report herein a theoretical study of the high-pressure compressibility of Cd3V2O8, Zn3V2O8, Mg3V2O8, and Ni3V2O8. For Cd3V2O8, we also present a study of its structural stability. Computer simulations were performed by means of first-principles methods using the CRYSTAL program. In Cd3V2O8, we found a previously unreported polymorph which is thermodynamically more stable than the already known polymorph. We also determined the compressibility of all compounds and evaluated the different contributions of polyhedral units to compressibility. We found that the studied vanadates have an anisotropic response to compression and that the change in volume is basically determined by the compressi…