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  1. Article: Polymorphism and Phase Stability of Hydrated Magnesium Carbonate Nesquehonite MgCO

    Santamaría-Pérez, David / Chuliá-Jordán, Raquel / Gonzalez-Platas, Javier / Otero-de-la-Roza, Alberto / Ruiz-Fuertes, Javier / Pellicer-Porres, Julio / Oliva, Robert / Popescu, Catalin

    Crystal growth & design

    2024  Volume 24, Issue 3, Page(s) 1159–1169

    Abstract: ... ...

    Abstract The
    Language English
    Publishing date 2024-01-24
    Publishing country United States
    Document type Journal Article
    ISSN 1528-7483
    ISSN 1528-7483
    DOI 10.1021/acs.cgd.3c01171
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: Strong Substrate Strain Effects in Multilayered WS₂ Revealed by High-Pressure Optical Measurements

    Oliva, Robert / Wozniak, Tomasz / Faria, Paulo E. / Dybala, Filip / Kopaczek, Jan / Fabian, Jaroslav / Scharoch, Paweł / Kudrawiec, Robert

    ACS applied materials & interfaces. 2022 Apr. 20, v. 14, no. 17

    2022  

    Abstract: The optical properties of two-dimensional materials can be effectively tuned by strain induced from a deformable substrate. In the present work we combine first-principles calculations based on density functional theory and the effective Bethe–Salpeter ... ...

    Abstract The optical properties of two-dimensional materials can be effectively tuned by strain induced from a deformable substrate. In the present work we combine first-principles calculations based on density functional theory and the effective Bethe–Salpeter equation with high-pressure optical measurements to thoroughly describe the effect of strain and dielectric environment onto the electronic band structure and optical properties of a few-layered transition-metal dichalcogenide. Our results show that WS₂ remains fully adhered to the substrate at least up to a −0.6% in-plane compressive strain for a wide range of substrate materials. We provide a useful model to describe effect of strain on the optical gap energy. The corresponding experimentally determined out-of-plane and in-plane stress gauge factors for WS₂ monolayers are −8 and 24 meV/GPa, respectively. The exceptionally large in-plane gauge factor confirms transition metal dichalcogenides as very promising candidates for flexible functionalities. Finally, we discuss the pressure evolution of an optical transition closely lying to the A exciton for bulk WS₂ as well as the direct-to-indirect transition of the monolayer upon compression.
    Keywords compression strength ; density functional theory ; energy ; equations ; models
    Language English
    Dates of publication 2022-0420
    Size p. 19857-19868.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1944-8252
    DOI 10.1021/acsami.2c01726
    Database NAL-Catalogue (AGRICOLA)

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  3. Article ; Online: Strong Substrate Strain Effects in Multilayered WS

    Oliva, Robert / Wozniak, Tomasz / Faria, Paulo E / Dybala, Filip / Kopaczek, Jan / Fabian, Jaroslav / Scharoch, Paweł / Kudrawiec, Robert

    ACS applied materials & interfaces

    2022  Volume 14, Issue 17, Page(s) 19857–19868

    Abstract: The optical properties of two-dimensional materials can be effectively tuned by strain induced from a deformable substrate. In the present work we combine first-principles calculations based on density functional theory and the effective Bethe-Salpeter ... ...

    Abstract The optical properties of two-dimensional materials can be effectively tuned by strain induced from a deformable substrate. In the present work we combine first-principles calculations based on density functional theory and the effective Bethe-Salpeter equation with high-pressure optical measurements to thoroughly describe the effect of strain and dielectric environment onto the electronic band structure and optical properties of a few-layered transition-metal dichalcogenide. Our results show that WS
    Language English
    Publishing date 2022-04-20
    Publishing country United States
    Document type Journal Article
    ISSN 1944-8252
    ISSN (online) 1944-8252
    DOI 10.1021/acsami.2c01726
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: High-Pressure Vibrational and Structural Properties of Ni

    Sánchez-Martín, Josu / Pellicer-Porres, Julio / Liang, Akun / Ibáñez, Jordi / Oliva, Robert / Popescu, Catalin / He, Zhangzhen / Rodríguez-Hernández, Plácida / Muñoz, Alfonso / Errandonea, Daniel

    The journal of physical chemistry. C, Nanomaterials and interfaces

    2023  Volume 127, Issue 44, Page(s) 21684–21694

    Abstract: The vibrational and structural behaviors of ... ...

    Abstract The vibrational and structural behaviors of Ni
    Language English
    Publishing date 2023-10-30
    Publishing country United States
    Document type Journal Article
    ISSN 1932-7447
    ISSN 1932-7447
    DOI 10.1021/acs.jpcc.3c04019
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Book ; Online: Strong substrate strain effects in multilayered WS2 revealed by high-pressure optical measurements

    Oliva, Robert / Woźniak, Tomasz / Junior, Paulo E. Faria / Dybała, Filip / Kopaczek, Jan / Fabian, Jaroslav / Scharoch, Paweł / Kudrawiec, Robert

    2022  

    Abstract: The optical properties of two-dimensional materials can be effectively tuned by strain induced from a deformable substrate. In the present work we combine first-principles calculations based on density functional theory and the effective Bethe-Salpeter ... ...

    Abstract The optical properties of two-dimensional materials can be effectively tuned by strain induced from a deformable substrate. In the present work we combine first-principles calculations based on density functional theory and the effective Bethe-Salpeter equation with high-pressure optical measurements in order to thoroughly describe the effect of strain and dielectric environment onto the electronic band structure and optical properties of a few-layered transition metal dichalcogenide. Our results show that WS2 remains fully adhered to the substrate at least up to a -0.6% in-plane compressive strain for a wide range of substrate materials. We provide a useful model to describe effect of strain on the optical gap energy. The corresponding experimentally-determined out-of-plane and in-plane stress gauge factors for WS2 monolayers are -8 and 24 meV/GPa, respectively. The exceptionally large in-plane gauge factor confirm transition metal dichalcogenides as very promising candidates for flexible functionalities. Finally, we discuss the pressure evolution of an optical transition closely-lying to the A exciton for bulk WS2 as well as the direct-to-indirect transition of the monolayer upon compression.

    Comment: 39 pages, 13 figures
    Keywords Condensed Matter - Materials Science ; Condensed Matter - Mesoscale and Nanoscale Physics
    Subject code 530
    Publishing date 2022-02-17
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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  6. Book ; Online: Stability of the tetragonal phase of BaZrO3 under high pressure

    Toulouse, Constance / Amoroso, Danila / Oliva, Robert / Xin, Cong / Bouvier, Pierre / Fertey, Pierre / Veber, Philippe / Maglione, Mario / Ghosez, Philippe / Kreisel, Jens / Guennou, Mael

    2022  

    Abstract: In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at 10 GPa and ... ...

    Abstract In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at 10 GPa and find no evidence for any other phase transition up to 45 GPa, the highest pressures investigated, at variance with past reports. We re-investigate phase stability with density functional theory considering not only the known tetragonal (I4/mcm) phase but also other potential antiferrodistortive candidates. This shows that the tetragonal phase becomes progressively more stable upon increasing pressure as compared to phases with more complex tilt systems. The possibility for a second transition to another tilted phase at higher pressures, and in particular to the very common orthorhombic Pnma structure, is therefore ruled out.
    Keywords Condensed Matter - Materials Science
    Publishing date 2022-05-13
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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  7. Article ; 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  Volume 59, Issue 14, Page(s) 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
    Language English
    Publishing date 2020-06-25
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.0c00834
    Database MEDical Literature Analysis and Retrieval System OnLINE

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