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Listar por palabra clave "Augmented-wave method"

Mostrando ítems 1-16 de 16

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 ...
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 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 ...
Effect of pressure on La-2(WO4)(3) with a modulated scheelite-type structure

Sabalisck, N.P.; Lopez Solano, Javier; Guzmán-Afonso, C.; Santamaría Pérez, David; González-Silgo, C.; Mújica, Andrés; Muñoz, Alfonso; Rodríguez Hernández, Plácida; Radescu, Silvana; Vendrell, X.; Mestres, L.; Sans Tresserras, Juan Ángel; Manjón Herrera, Francisco Javier (American Physical Society, 2014-05-27)

We have studied the effect of pressure on the structural and vibrational properties of lanthanum tritungstate La2(WO4)3. This compound crystallizes under ambient conditions in the modulated scheelite-type structure known ...
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 ...
High-pressure Raman spectroscopy and lattice-dynamics calculations on scintillating MgWO4: A comparison with isomorphic compounds

Ruiz-Fuertes, J.; Errandonea, D.; López-Moreno, S.; González, J.; Gomis Hilario, Oscar; Vilaplana Cerda, Rosario Isabel; Manjón Herrera, Francisco Javier; Muñoz, A.; Rodríguez-Hernández, P.; Friedrich, A.; Tupitsyna, I. A.; Nagornaya, L. L. (American Physical Society, 2011-06-30)

Raman scattering measurements and lattice-dynamics calculations were performed on magnesium tungstate (MgWO 4) under high pressure up to 41 GPa. Experiments were carried out on a selection of pressure media. The influence ...
High-pressure structural and elastic properties of Tl2O3

Gomis, O.; Santamaría-Pérez, D.; Ruiz-Fuertes, J.; Sans, J. A.; Vilaplana Cerda, Rosario Isabel; Ortiz, H. M.; García-Domene, B.; Manjón Herrera, Francisco Javier; Errandonea, D.; Rodríguez-Hernández, P.; Muñoz, A.; Mollar García, Miguel Alfonso (American Institute of Physics (AIP), 2014-10-07)

The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been ...
High-pressure study of ScVO4 by Raman scattering and ab initio calculations

Panchal, V.; Manjón Herrera, Francisco Javier; Errandonea, D.; Rodriguez-Hernandez, P.; López-Solano, J.; Muñoz, A.; Achary, S.N.; Tyagi, A.K. (American Physical Society, 2011-02-25)

We report results of experimental and theoretical lattice-dynamics studies on scandium orthovanadate up to 35 GPa. Raman-active modes of the low-pressure zircon phase are measured up to 8.2 GPa, where the onset of an ...
High-pressure vibrational and optical study of Bi2Te3

Vilaplana Cerda, Rosario Isabel; Gomis Hilario, Oscar; Manjón Herrera, Francisco Javier; Segura, A.; Pérez-González, E.; Rodríguez-Hernández, P.; Muñoz, A.; González, J.; Marín-Borrás, V.; Muñoz-Sanjosé, V.; Drasar, C.; Kucek, V. (American Physical Society, 2011-09-09)

We report an experimental and theoretical lattice dynamics study of bismuth telluride (Bi2Te3) up to 23 GPa together with an experimental and theoretical study of the optical absorption and reflection up to 10 GPa. The ...
Lattice dynamics of Sb2Te3 at high pressures

Gomis Hilario, Oscar; Vilaplana Cerda, Rosario Isabel; Manjón Herrera, Francisco Javier; Rodríguez-Hernández, P.; Pérez-González, E.; Muñoz, A.; Kucek, V.; Drasar, C. (American Physical Society, 2011-11-28)

We report an experimental and theoretical lattice dynamics study of antimony telluride (Sb 2Te 3) up to 26 GPa together with a theoretical study of its structural stability under pressure. Raman-active modes of the ...
Phase behaviour of Ag2CrO4 under compression: Structural, vibrational, and optical properties

Santamaría Pérez, David; Bandiello, Enrico; Errandonea, Daniel; Ruiz-Fuertes, Javier; Gomis Hilario, Oscar; Sans, Juan Ángel; Manjón Herrera, Francisco Javier; Rodríguez-Hernández, Plácida; Muñoz, Alfonso (American Chemical Society, 2013-06-13)

We have performed an experimental study of the crystal structure, lattice dynamics, and optical properties of silver chromate (Ag2CrO4) at ambient temperature and high pressures. In particular, the crystal structure, ...
Structural and vibrational study of pseudocubic CdIn2Se4 under compression

Santamaría Pérez, David; Gomis, O.; Pereira, A. L. J.; Vilaplana Cerda, Rosario Isabel; Popescu, Catalin; Sans Tresserras, Juan Ángel; Manjón Herrera, Francisco Javier; Rodríguez Hernández, Plácida; Muñoz, Alfonso; Ursaki, Vladislav V.; Tiginyanu, Ion M. (American Chemical Society, 2014-11-20)

We report a comprehensive experimental and theoretical study of the structural and vibrational properties of a-CdIn2Se4 under compression. Angle-dispersive synchrotron X-ray diffraction and Raman spectroscopy evidence that ...
Structural, Vibrational, and Electronic Study of α‑As2Te3 under Compression

Cuenca Gotor, Vanesa Paula; Sans-Tresserras, Juan Ángel; Ibáñez, J.; Popescu, C.; Gomis, O.; Vilaplana Cerda, Rosario Isabel; Manjón Herrera, Francisco Javier; Leonardo, A.; Sagasta, E.; Suárez-Alcubilla, A.; Gurtubay, I.G.; Mollar García, Miguel Alfonso; Bergara, A. (American Chemical Society, 2016-09-01)

We report a study of the structural, vibrational, and electronic properties of layered monoclinic arsenic telluride (α-As2Te3) at high pressures. Powder X-ray diffraction and Raman scattering measurements up to 17 GPa ...
Theoretical investigation of gold clusters supported on graphene sheets

Pulido, Ángeles; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Royal Society of Chemistry, 2011)

[EN] The structure and stabilization of a series of gold (Au-n) clusters (where n = 1, 5, 6, 19 and 39) supported on the perfect and defective (vacancy and/or N-doped) graphene sheets were investigated using a periodic DFT ...
Trapping of three-dimensional electrons and transition to two-dimensional transport in the three-dimensional topological insulator Bi2Se3 under high pressure

Segura, A.; Panchal, V.; Sánchez-Royo, J. F.; Marín-Borrás, V.; Muñoz-Sanjosé, V.; Rodríguez-Hernández, P.; Muñoz, A.; Pérez-González, E.; Manjón Herrera, Francisco Javier; González, J. (American Physical Society, 2012-05-24)

[EN] This paper reports an experimental and theoretical investigation on the electronic structure of bismuth selenide (Bi2Se3) up to 9 GPa. The optical gap of Bi2Se3 increases from 0.17 eV at ambient pressure to 0.45 eV ...
Zircon to monazite phase transition in CeVO4: X-ray diffraction and Raman-scattering measurements

Panchal, V.; López Moreno, S.; Santamaría-Pérez, D.; Errandonea, D.; Manjón Herrera, Francisco Javier; Rodríguez-Hernández, P.; Muñoz, A.; Achary, S. N.; Tyagi, A. K. (American Physical Society, 2011-07-07)

X-ray diffraction and Raman-scattering measurements on cerium vanadate have been performed up to 12 and 16 GPa, respectively. Experiments reveal at 5.3 GPa the onset of a pressure-induced irreversible phase transition from ...