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  1. Artikel: Joint experimental and theoretical study of PbGa

    Garcia-Sanchez, Tania / Gallego-Parra, Samuel / Liang, Akun / Rodrigo-Ramon, José Luis / Muñoz, Alfonso / Rodriguez-Hernandez, Plácida / Gonzalez-Platas, Javier / Sans, Juán Ángel / Cuenca-Gotor, Vanesa Paula / Osman, Hussien H / Popescu, Catalin / Ursaki, Veaceslav / Tiginyanu, Ion M / Errandonea, Daniel / Manjón, Francisco Javier

    Journal of materials chemistry. C

    2023  Band 11, Heft 34, Seite(n) 11606–11619

    Abstract: The effect of pressure on the structural, vibrational, and optical properties of lead thiogallate, ... ...

    Abstract The effect of pressure on the structural, vibrational, and optical properties of lead thiogallate, PbGa
    Sprache Englisch
    Erscheinungsdatum 2023-07-28
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 2702245-6
    ISSN 2050-7534 ; 2050-7526
    ISSN (online) 2050-7534
    ISSN 2050-7526
    DOI 10.1039/d3tc02288a
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  2. Artikel ; Online: Unveiling the role of the lone electron pair in sesquioxides at high pressure: compressibility of β-Sb

    Sans, Juan Angel / Manjón, Francisco Javier / Pereira, André Luis de Jesus / Ruiz-Fuertes, Javier / Popescu, Catalin / Muñoz, Alfonso / Rodríguez-Hernández, Plácida / Pellicer-Porres, Julio / Cuenca-Gotor, Vanesa Paula / Contreras-García, Julia / Ibañez, Jordi / Monteseguro, Virginia

    Dalton transactions (Cambridge, England : 2003)

    2021  Band 50, Heft 16, Seite(n) 5493–5505

    Abstract: The structural, vibrational and electronic properties of the compressed β-Sb2O3 polymorph, a.k.a. mineral valentinite, have been investigated in a joint experimental and theoretical study up to 23 GPa. The compressibility of the lattice parameters, unit- ... ...

    Abstract The structural, vibrational and electronic properties of the compressed β-Sb2O3 polymorph, a.k.a. mineral valentinite, have been investigated in a joint experimental and theoretical study up to 23 GPa. The compressibility of the lattice parameters, unit-cell volume and polyhedral unit volume as well as the behaviour of its Raman- and IR-active modes under compression have been interpreted on the basis of ab initio theoretical simulations. Valentinite shows an unusual compressibility up to 15 GPa with four different pressure ranges, whose critical pressures are 2, 4, and 10 GPa. The pressure dependence of the main structural units, the lack of soft phonons, and the electronic density charge topology address the changes at those critical pressures to isostructural phase transitions of degree higher than 2. In particular, the transitions at 2 and 4 GPa can be ascribed to the changes in the interaction between the stereochemically-active lone electron pairs of Sb atoms under compression. The changes observed above 10 GPa, characterized by a general softening of several Raman- and IR-active modes, point to a structural instability prior to the 1st-order transition occurring above 15 GPa. Above this pressure, a tentative new high-pressure phase (s.g. Pcc2) has been assigned by single-crystal and powder X-ray diffraction measurements.
    Sprache Englisch
    Erscheinungsdatum 2021-03-22
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 1472887-4
    ISSN 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
    ISSN (online) 1477-9234 ; 1364-5447
    ISSN 0300-9246 ; 1477-9226
    DOI 10.1039/d1dt00268f
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  3. Artikel ; Online: Pressure-induced order-disorder transitions in β-In

    Gallego-Parra, Samuel / Gomis, Óscar / Vilaplana, Rosario / Cuenca-Gotor, Vanesa Paula / Martínez-García, Domingo / Rodríguez-Hernández, Plácida / Muñoz, Alfonso / Romero, Aldo / Majumdar, Arnab / Ahuja, Rajeev / Popescu, Catalin / Manjón, Francisco Javier

    Physical chemistry chemical physics : PCCP

    2021  Band 23, Heft 41, Seite(n) 23625–23642

    Abstract: This joint experimental and theoretical study of the structural and vibrational properties of β- ... ...

    Abstract This joint experimental and theoretical study of the structural and vibrational properties of β-In
    Sprache Englisch
    Erscheinungsdatum 2021-10-27
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d1cp02969j
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  4. Buch ; Online: Structural, Vibrational, and Electronic Behavior of Two GaGeTe Polymorphs under compression

    Bandiello, Enrico / Gallego-Parra, Samuel / Liang, Akun / Sans, Juan Ángel / Cuenca-Gotor, Vanesa / da Silva, Estelina Lora / Vilaplana, Rosario / Rodríguez-Hernández, Plácida. / Muñoz, Alfonso / Diaz-Anichtchenko, Daniel / Popescu, Catalin / Alabarse, Frederico Gil / Rudamas, Carlos / Drašar, Čestmír / Segura, Alfredo / Errandonea, Daniel / Manjón, Francisco Javier

    2023  

    Abstract: GaGeTe is a layered topological semimetal that has been recently found to exist in at least two different polytypes, $\alpha$-GaGeTe ($R\bar{3}m$) and $\beta$-GaGeTe ($P6_3 mc$). Here we report a joint experimental and theoretical study of the structural, ...

    Abstract GaGeTe is a layered topological semimetal that has been recently found to exist in at least two different polytypes, $\alpha$-GaGeTe ($R\bar{3}m$) and $\beta$-GaGeTe ($P6_3 mc$). Here we report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of these two polytypes at high pressure. Both polytypes show anisotropic compressibility and two phase transitions, above 7 and 15 GPa, respectively, as confirmed by XRD and Raman spectroscopy measurements. Although the nature of the high-pressure phases is not confirmed, comparison with other chalcogenides and total-energy calculations allow us to propose possible high-pressure phases for both polytypes with an increase in coordination for Ga and Ge atoms from 4 to 6. In particular, the simplification of the X-ray patterns for both polytypes above 15 GPa suggests a transition to a structure of relatively higher symmetry than the original one. This result is consistent with the rocksalt-like high-pressure phases observed in parent III-VI semiconductors, such as GaTe, GaSe, and InSe. Pressure-induced amorphization is observed upon pressure release. The electronic band structures of $\alpha$-GaGeTe and $\beta$-GaGeTe and their pressure dependence also show similarities to III-VI semiconductors, thus suggesting that the germanene-like sublayer induces a semimetallic character in both GaGeTe polytypes. Above 3 GPa, both polytypes lose their topological features, due to the opening of the direct band gap, while the reduction of the interlayer space increases the thermal conductivity at high pressure.

    Comment: Main manuscript: 47 pages, 12 figures, 4 tables; ESI: 20 pages, 12 figures, 9 tables
    Schlagwörter Condensed Matter - Materials Science
    Thema/Rubrik (Code) 530
    Erscheinungsdatum 2023-05-04
    Erscheinungsland us
    Dokumenttyp Buch ; Online
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  5. Artikel ; Online: Structural and Lattice-Dynamical Properties of Tb

    Ibáñez, Jordi / Sans, Juan Ángel / Cuenca-Gotor, Vanesa / Oliva, Robert / Gomis, Óscar / Rodríguez-Hernández, Plácida / Muñoz, Alfonso / Rodríguez-Mendoza, Ulises / Velázquez, Matías / Veber, Philippe / Popescu, Catalin / Manjón, Francisco Javier

    Inorganic chemistry

    2020  Band 59, Heft 14, Seite(n) 9648–9666

    Abstract: We report a joint experimental and theoretical investigation of the high pressure structural and vibrational properties of terbium sesquioxide ( ... ...

    Abstract We report a joint experimental and theoretical investigation of the high pressure structural and vibrational properties of terbium sesquioxide (Tb
    Sprache Englisch
    Erscheinungsdatum 2020-06-25
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.0c00834
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  6. Artikel ; Online: Orpiment under compression: metavalent bonding at high pressure.

    Cuenca-Gotor, Vanesa Paula / Sans, Juan Ángel / Gomis, Oscar / Mujica, Andres / Radescu, Silvana / Muñoz, Alfonso / Rodríguez-Hernández, Plácida / da Silva, Estelina Lora / Popescu, Catalin / Ibañez, Jordi / Vilaplana, Rosario / Manjón, Francisco Javier

    Physical chemistry chemical physics : PCCP

    2020  Band 22, Heft 6, Seite(n) 3352–3369

    Abstract: We report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of layered monoclinic arsenic sulfide crystals (α- ... ...

    Abstract We report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of layered monoclinic arsenic sulfide crystals (α-As
    Sprache Englisch
    Erscheinungsdatum 2020-01-24
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c9cp06298j
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  7. Buch ; Online: GdBO$_3$ and YBO$_3$ Nanocrystals under Compression

    Turnbull, Robin / Errandonea, Daniel / Sans, Juan Ángel / Cuenca-Gotor, Vanesa Paula / Vilaplana, Rosario Isabel / Ibáñez, Jordi / Popescu, Catalin / Szczeszak, Agata / Lis, Stefan / Manjón, Francisco Javier

    2020  

    Abstract: High-pressure X-ray diffraction studies on nanocrystals of the pseudo-vaterite-type borates GdBO$_3$ and YBO$_3$ are herein reported up to 17.4(2) and 13.4(2) GPa respectively. The subsequent determination of the room-temperature pressure-volume ... ...

    Abstract High-pressure X-ray diffraction studies on nanocrystals of the pseudo-vaterite-type borates GdBO$_3$ and YBO$_3$ are herein reported up to 17.4(2) and 13.4(2) GPa respectively. The subsequent determination of the room-temperature pressure-volume equations of state is presented and discussed in the context of contemporary publications which contradict the findings of this work. In particular, the isothermal bulk moduli of GdBO$_3$ and YBO$_3$ are found to be 170(13) and 163(13) GPa respectively, almost 50% smaller than recent findings. Our experimental results provide an accurate revision of the high-pressure compressibility behaviour of GdBO$_3$ and YBO$_3$ which is consistent with the known systematics in isomorphic borates and previous ab initio calculations. Finally we discuss how experimental/analytical errors could have led to unreliable conclusions reported elsewhere.
    Schlagwörter Condensed Matter - Materials Science ; Condensed Matter - Other Condensed Matter
    Erscheinungsdatum 2020-09-24
    Erscheinungsland us
    Dokumenttyp Buch ; Online
    Datenquelle BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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  8. Artikel ; Online: Characterization and Decomposition of the Natural van der Waals SnSb

    Sans, Juan A / Vilaplana, Rosario / da Silva, E Lora / Popescu, Catalin / Cuenca-Gotor, Vanesa P / Andrada-Chacón, Adrián / Sánchez-Benitez, Javier / Gomis, Oscar / Pereira, André L J / Rodríguez-Hernández, Plácida / Muñoz, Alfonso / Daisenberger, Dominik / García-Domene, Braulio / Segura, Alfredo / Errandonea, Daniel / Kumar, Ravhi S / Oeckler, Oliver / Urban, Philipp / Contreras-García, Julia /
    Manjón, Francisco J

    Inorganic chemistry

    2020  Band 59, Heft 14, Seite(n) 9900–9918

    Abstract: 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, evidence the presence of an ... ...

    Abstract 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, evidence the presence of an isostructural phase transition around 2 GPa, a Fermi resonance around 3.5 GPa, and a pressure-induced decomposition of SnSb
    Sprache Englisch
    Erscheinungsdatum 2020-07-08
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.0c01086
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  9. Artikel ; Online: Pressure-Driven Isostructural Phase Transition in InNbO

    Garg, Alka B / Errandonea, Daniel / Popescu, Catalin / Martinez-García, Domingo / Pellicer-Porres, Julio / Rodríguez-Hernández, Placida / Muñoz, Alfonso / Botella, Pablo / Cuenca-Gotor, Vanesa P / Sans, Juan Angel

    Inorganic chemistry

    2017  Band 56, Heft 9, Seite(n) 5420–5430

    Abstract: The high-pressure behavior of technologically important visible-light photocatalytic semiconductor ... ...

    Abstract The high-pressure behavior of technologically important visible-light photocatalytic semiconductor InNbO
    Sprache Englisch
    Erscheinungsdatum 2017-05-01
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.7b00437
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