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Browsing by Author "Errandonea, Daniel"

Now showing items 1-20 of 50

Band-Gap Energy and Electronic d-d Transitions of NiWO4 Studied under High-Pressure Conditions

Errandonea, Daniel; Rodriguéz, Fernando; Vilaplana Cerda, Rosario Isabel; Vie Giner, David; Garg, Siddhi; Nayak, Bishnupriya; Garg, Nandini; Singh, Jaspreet; Kanchana, Venkatakrishnan; Vaitheeswaran, Ganapathy (American Chemical Society, 2023-07-26)

[EN] We report an extensivestudy of the optical and structural propertiesof NiWO4 combining experiments and density functional theorycalculations. We have obtained accurate information on the pressureeffect on the crystal ...
Characterization and Decomposition of the Natural van der Waals SnSb2Te4 under Compression

Sans-Tresserras, Juan Ángel; Vilaplana Cerda, Rosario Isabel; Da Silva, E. Lora; Popescu, Catalin; Cuenca-Gotor, Vanesa Paula; Andrada-Chacón, Adrián; Sánchez-Benitez, Javier; Gomis, O.; Pereira, André L. J.; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Daisenberger, Dominik; García-Domene, Braulio; Segura, Alfredo; Errandonea, Daniel; Manjón, Francisco-Javier (American Chemical Society, 2020-07-20)

[EN] High pressure X-ray diffraction, Raman scattering, and electrical measurements, together with theoretical calculations, which include the analysis of the topological electron density and electronic localization function, ...
Compressibility systematics of calcite-type borates : An experimental and theoretical structural study on ABO3 (A = Al, Sc, Fe and In)

Santamaría Pérez, David; Gomis Hilario, Oscar; Sans, Juan Ángel; Ortiz, H. M.; Vegas, Ángel; Errandonea, Daniel; Ruiz-Fuertes, Javier; Martínez-García, Domingo; García-Domene, B.; Pereira, ALJ; Manjón Herrera, Francisco Javier; Rodríguez-Hernández, Placida; Muñoz, A.; Piccinelli, F.; Bettinelli, M.; Popescu, C. (American Chemical Society, 2014-02-27)

The structural properties of calcite-type orthoborates ABO(3) (A = Al, Fe, Sc, and In) have been investigated at high pressures up to 32 GPa. They were studied experimentally using synchrotron powder X-ray diffraction and ...
Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations

Gomis Hilario, Oscar; Santamaria Pérez, David; Chuliá-Jordaán, Raquel; Marqués, Míriam; Menendez, José M.; Ruiz-Fuertes, Javier; Sans, Juan A.; Errandonea, Daniel; Recio, José Manuel (American Chemical Society, 2012-04-24)

[EN] Angle-dispersive X-ray diffraction measurements have been performed in acanthite, Ag2S, up to 18 GPa in order to investigate its high-pressure structural behavior. They have been complemented by ab initio electronic ...
Crystal Chemistry of CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels under high pressure

Santamaría Pérez, David; Amboage, Mónica; Manjón Herrera, Francisco Javier; Errandonea, Daniel; Muñoz, Alfonso; Rodríguez Hernández, Plácida; Mújica, Andrés; Radescu, Silvana; Ursaki, Veacheslav; Tinginyanu, Ivan (American Chemical Society, 2012-07-05)

We report X-ray diffraction measurements in CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels at room temperature and high pressures. The pressure dependences of the structural parameters have been determined and compared to those ...
Crystal structure of HgGa2Se4 under compression

Gomis Hilario, Oscar; Vilaplana Cerda, Rosario Isabel; Manjón, F.J.; Santamaría Pérez, David; Errandonea, Daniel; Pérez González, Eduardo; López Solano, Javier; Rodríguez Hernández, Plácida; Muñoz, Alfonso; Tiginyanu, Ion Mijail; Ursaki, Veaceslav Vladimir (Elsevier, 2013)

We report on high-pressure x-ray diffraction measurements up to 17.2 GPa in mercury digallium selenide (HgGa2Se4). The equation of state and the axial compressibilities for the low-pressure tetragonal phase have been ...
Crystal structure of sinhalite MgAlBO4 under high pressure

Santamaría Pérez, David; Errandonea, Daniel; Gomis, O.; Sans Tresserras, Juan Ángel; Pereira, A. L. J.; Manjón Herrera, Francisco Javier; Popescu, Catalin; Rodríguez Hernández, Plácida; Muñoz, Alfonso (American Chemical Society, 2015-03-26)

We report on high-pressure angle-dispersive X-ray diffraction data up to 27 GPa for natural MgAlBO4 sinhalite mineral and ab initio total energy calculations. The experimental bulk modulus of sinhalite is B-0 = 171(3) GPa ...
Electronic, Vibrational, and Structural Properties of the Natural Mineral Ferberite (FeWO4): A High-Pressure Study

Diaz-Anichtchenko, Daniel; Aviles-Coronado, Jesus E.; López-Moreno, Sinhué; Turnbull, Robin; Manjón, Francisco-Javier; Popescu, Catalin; Errandonea, Daniel (American Chemical Society, 2024-03-30)

[EN] This paper reports an experimental high-pressure study of natural mineral ferberite (FeWO4) up to 20 GPa using diamond-anvil cells. First-principles calculations have been used to support and complement the results ...
Experimental and theoretical investigations on structural and vibrational properties of melilite-type Sr2ZnGe2O7 at high pressure and delineation of a high pressure monoclinic phase

Achary, S. Nagabhusan; Errandonea, Daniel; Santamaría-Pérez, David; Gomis, O.; Patwe, Sadiqua J.; Manjón Herrera, Francisco Javier; Rodríguez Hernández, Plácida; Muñoz, Alfonso; Tyagi, Avesh Kumar (American Chemical Society, 2015-07-06)

We report a combined experimental and theoretical study of melilite-type germanate, Sr2ZnGe2O7, under compression. In situ high-pressure X-ray diffraction and Raman scattering measurements up to 22 GPa were complemented ...
Experimental and theoretical investigations on the polymorphism and metastability of BiPO4

Achary, S. N.; Errandonea, Daniel; Muñoz, Alfonso; Rodríguez Hernández, Plácida; Manjón Herrera, Francisco Javier; Krishna, P. S. R.; Patwe, S. J.; Grover, V.; Tyagi, A. (Royal Society of Chemistry, 2013)

In this work we report the metastability and the energetics of the phase transitions of three different polymorphs of BiPO4, namely trigonal (Phase-I, space group P3(1)21), monoclinic monazite-type (Phase-II, space group ...
Experimental and Theoretical Studies on alfa-In2Se3 at High Pressure

Vilaplana Cerda, Rosario Isabel; Gallego-Parra, Samuel; Jorge-Montero, A.; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Errandonea, Daniel; Segura, Alfredo; Manjón, Francisco-Javier (American Chemical Society, 2018)

[EN] alpha(R)-In2Se3 has been experimentally and theoretically studied under compression at room temperature by means of X-ray diffraction and Raman scattering measurements as well as by ab initio total-energy and ...
Experimental and theoretical study of dense YBO3 and the influence of non-hydrostaticity.

Turnbull, Robin; Errandonea, Daniel; Cuenca-Gotor, Vanesa Paula; Sans-Tresserras, Juan Ángel; Gomis, O.; Gonzalez, Alfonso; Rodríguez-Hernandez, Placida; Popescu, Catalin; Bettinelli, Marco; Mishra, Karuna K.; Manjón, Francisco-Javier (Elsevier, 2021-01-05)

[EN] YBO3 is used in photonics applications as a host for red phosphors due to its desirable chemical stability, high quantum efficiency and luminescence intensity. Despite its fundamental thermodynamic nature, the isothermal ...
Experimental and Theoretical Study of SbPO4 under Compression

Pereira, André Luis de Jesus; Santamaria-Pérez, David; Vilaplana Cerda, Rosario Isabel; Errandonea, Daniel; Popescu, Catalin; Da Silva, Estelina Lora; Sans-Tresserras, Juan Ángel; Rodríguez-Carvajal, Juan; Muñoz, Alfonso; Rodríguez-Hernández, Plácida; Mujica, Andres; Radescu, Silvana Elena; Beltrán, Armando; Otero-de-la-Roza, Alberto; Nalin, Marcelo; Mollar García, Miguel Alfonso; Manjón, Francisco-Javier (American Chemical Society, 2020-01-06)

[EN] SbPO4 is a complex monoclinic layered material characterized by a strong activity of the nonbonding lone electron pair (LEP) of Sb. The strong cation LEP leads to the formation of layers piled up along the a axis and ...
Exploring the crystal structure and properties of ytterbium orthoantimonate under high pressure

Garg, A.B.; López Moreno, Sinhué; P. Botella; Gomis, O.; Bandiello, Enrico; Osman, H.; Popescu, Catalin; Errandonea, Daniel (The Royal Society of Chemistry, 2023-09-27)

[EN] The crystal structure of YbSbO4 was determined from powder X-ray diffraction data using the Rietveld method. The effect of pressure on the crystal structure was also studied and the P-V equation of state determined.
Exploring the high-pressure behavior of the three known polymorphs of BiPO4: Discovery of a new polymorph

Errandonea, Daniel; Gomis, O.; Santamaría Pérez, David; García-Domene, B.; Muñoz, Alfonso; Rodríguez-Hernández, Plácida; Achary, S. N.; Tyagi, A. K.; Popescu, Catalin (American Institute of Physics (AIP), 2015-03-14)

We have studied the structural behavior of bismuth phosphate under compression. We performed x-ray powder diffraction measurements up to 31.5 GPa and ab initio calculations. Experiments were carried out on different ...
GdBO3 and YBO3 crystals under compression

Turnbull, Robin; Errandonea, Daniel; Sans-Tresserras, Juan Ángel; Cuenca-Gotor, Vanesa Paula; Vilaplana Cerda, Rosario Isabel; Ibáñez, Jordi; Popescu, Catalin; Szczeszak, Agata; Lis, Stefan; Manjón, Francisco-Javier (Elsevier, 2021-06-15)

[EN] High-pressure X-ray diffraction studies on nanocrystals of the GdBO3 and YBO3 rare-earth orthoborates are herein reported up to 17.4(2) and 13.4(2) GPa respectively. The subsequent determination of the room- temperature ...
HgGa2Se4 under high pressure: an optical absorption study

Gomis, O.; Vilaplana Cerda, Rosario Isabel; Manjón Herrera, Francisco Javier; Ruiz-Fuertes, Javier; Pérez-González, E.; López-Solano, J.; Bandiello, E.; Errandonea, Daniel; Segura, Alfredo; Rodríguez-Hernández, Placida; Muñoz, A.; Ursaki, Veacheslav; Tiginyanu, Ivan M. (Wiley, 2015-09)

High-pressure optical absorption measurements have been performed in defect chalcopyrite HgGa2Se4 to investigate the influence of pressure on the bandgap energy and its relation with the pressure-induced order-disorder ...
High pressure phase transitions in NdVO4

Panchal, V.; Errandonea, Daniel; Manjón Herrera, Francisco Javier; Muñoz, Alfonso; Rodríguez Hernández, Plácida; Bettinelli, Marco; Achary, S.N.; Tyagi, A.K. (AIP Publishing, 2015)

Raman-scattering measurements on NdVO4 suggest a pressure-induced zircon to monazite phase transition beyond 5.9 GPa. The monazite phase undergoes a second phase transition to a yet unknown phase at 18.1 GPa. Lattice-dynamics ...
High-pressure crystal structure, lattice vibrations, and band structure of BiSbO4

Errandonea, Daniel; Muñoz, Alfonso; Rodríguez-Hernández, Plácida; Gomis, O.; Achary, S. Nagabhusan; Popescu, Catalin; Patwe, Sadeque J.; Tyagi, Avesh J. (American Chemical Society, 2016-05-16)

The high-pressure crystal structure, lattice-vibrations HP crystal structure, lattice vibrations, and band , and electronic band structure of BiSbO4 were studied by ab initio simulations. We also performed Raman spectroscopy, ...
High-pressure optical and vibrational properties of CdGa2Se4: Order-disorder processes in adamantine compounds

Gomis Hilario, Oscar; Vilaplana Cerda, Rosario Isabel; Manjón Herrera, Francisco Javier; Pérez-González, E.; López-Solano, Javier; Rodríguez-Hernández, P.; Muñoz, Alfonso; Errandonea, Daniel; Ruiz Fuertes, Javier; Segura Garcia del Rio, Alfredo; Santamaría Pérez, David; Tiginyanu, Ivan; Ursaki, Veacheslav (American Institute of Physics (AIP), 2012-01-10)

High-pressure optical absorption and Raman scattering measurements have been performed in defect chalcopyrite (DC) CdGa2Se4 up to 22 GPa during two pressure cycles to investigate the pressure-induced order-disorder phase ...