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  1. Book ; Online: Electron-phonon interactions in LuH$_2$, LuH$_3$, and LuN

    Lu, Tenglong / Meng, Sheng / Liu, Miao

    2023  

    Abstract: This paper presents the calculation results of electron-phonon interactions within the LuH$_2$, LuH$_3$, and LuN systems under 0 GPa and 10 GPa via density functional theory at the GGA-PBE level. The purpose of this work is to provide useful data that ... ...

    Abstract This paper presents the calculation results of electron-phonon interactions within the LuH$_2$, LuH$_3$, and LuN systems under 0 GPa and 10 GPa via density functional theory at the GGA-PBE level. The purpose of this work is to provide useful data that may be of the interests of the superconducting community as it was reported that the Lu-H-N compound is likely to be a room-temperature superconductor under 1 GPa [Nature, 615, 244 (2023)].
    Keywords Condensed Matter - Superconductivity ; Condensed Matter - Materials Science
    Publishing date 2023-04-09
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  2. Book ; Online: Weberite Na$_2$MM'F$_7$ (M,M'=Redox-Active Metal) as Promising Fluoride-Based Sodium-Ion Battery Cathodes

    Lu, Tenglong / Meng, Sheng / Liu, Miao

    2023  

    Abstract: Sodium-ion batteries are a viable alternative to lithium-ion technology due to the plentiful sodium resources. However, certain commercialization challenges, such as low specific energies and poor cycling performance of current Na-ion cathodes, still ... ...

    Abstract Sodium-ion batteries are a viable alternative to lithium-ion technology due to the plentiful sodium resources. However, certain commercialization challenges, such as low specific energies and poor cycling performance of current Na-ion cathodes, still need to be addressed. To overcome these hurdles, this study explored the potential of a novel class of fluoride-based materials, specifically trigonal-type Na$_2$MM'F$_7$ (M and M' are redox-active metals) belonging to the weberite-type compounds, as promising candidates for Na-ion cathodes. Through a comprehensive assessment utilizing ab initio calculations, twelve prospective compounds were identified, demonstrating high thermodynamic stability, large gravimetric capacities (>170 mAh/g), and low net Na-ion migration barriers (<600 meV). Significantly, ten out of the twelve screened compounds exhibit high specific energies exceeding 580 Wh/kg (approximately equals to the specific energy of LiFePO$_4$), indicating their exceptional electrochemical performance. This study will pave the way for further advancements in fluoride-based electrode materials.
    Keywords Physics - Chemical Physics ; Condensed Matter - Materials Science
    Subject code 540
    Publishing date 2023-10-06
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

  3. Book ; Online: Lu-H-N phase diagram from first-principles calculations

    Xie, Fankai / Lu, Tenglong / Yu, Ze / Wang, Yaxian / Wang, Zongguo / Meng, Sheng / Liu, Miao

    2023  

    Abstract: Using a comprehensive structure search and high-throughput first-principles calculations of 1483 compounds, this study presents the phase diagram of Lu-H-N. The formation energy landscape of Lu-H-N was derived and utilized to assess the thermodynamic ... ...

    Abstract Using a comprehensive structure search and high-throughput first-principles calculations of 1483 compounds, this study presents the phase diagram of Lu-H-N. The formation energy landscape of Lu-H-N was derived and utilized to assess the thermodynamic stability of compounds. Results indicate that there are no stable Lu-H-N ternary structures in this system, but metastable ternary structures, such as Lu20H2N17 (C2/m), Lu2H2N (P3-m1), were observed with small Ehull (< 100 meV/atom). Moreover, applying hydrostatic pressure up to 10 GPa causes the energy convex hull of the Lu-H-N to shift its shape and stabilizes binary phases such as LuN9 and Lu10H21. Additionally, interstitial empty sites in LuH2 were noted, which may explain the formation of Lu10H21 and LuH3-xNy. To provide a basis for comparison, X-ray diffraction patterns and electronic structures of some compounds are also presented.
    Keywords Condensed Matter - Superconductivity ; Condensed Matter - Materials Science
    Subject code 540
    Publishing date 2023-03-21
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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    Inter-library loan at ZB MED

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  4. Book ; Online: Screening promising CsV3Sb5-like kagome materials from systematic first-principles evaluation

    Jiang, Yutao / Yu, Ze / Wang, Yuxin / Lu, Tenglong / Meng, Sheng / Jiang, Kun / Liu, Miao

    2022  

    Abstract: CsV3Sb5 kagome lattice holds the promise for manifesting electron correlation, topology and superconducting. However, by far only three CsV3Sb5-like kagome materials have been experimentally spotted. In this work, we enlarge this family of materials to ... ...

    Abstract CsV3Sb5 kagome lattice holds the promise for manifesting electron correlation, topology and superconducting. However, by far only three CsV3Sb5-like kagome materials have been experimentally spotted. In this work, we enlarge this family of materials to 1386 compounds via element species substitution, and the further screening process suggests that 28 promising candidates have superior thermodynamic stability, hence they are highly likely to be synthesized. Moreover, these compounds possess several identical electronic structures, and can be categorized into five non-magnetic and three magnetic groups accordingly. It is our hope that this work can greatly expand the viable phase space of the CsV3Sb5-like materials for investigating or tuning the novel quantum phenomena in kagome lattice.
    Keywords Condensed Matter - Materials Science ; Physics - Computational Physics
    Publishing date 2022-02-11
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Book ; Online: A universal model for the formation energy prediction of inorganic compounds

    Liang, Yingzong / Chen, Mingwei / Wang, Yanan / Jia, Huaxian / Lu, Tenglong / Xie, Fankai / Meng, Sheng / Liu, Miao

    2021  

    Abstract: Harnessing the recent advance in data science and materials science, it is feasible today to build predictive models for materials properties. In this study, we employ the data of high-throughput quantum mechanics calculations based on 170,714 inorganic ... ...

    Abstract Harnessing the recent advance in data science and materials science, it is feasible today to build predictive models for materials properties. In this study, we employ the data of high-throughput quantum mechanics calculations based on 170,714 inorganic crystalline compounds to train a machine learning model for formation energy prediction. Different from the previous work, our model reaches a fairly good predictive ability (R2=0.982 and MAE=0.07 eVatom-1, DenseNet model) and meanwhile can be universally applied to the large phase space of inorganic materials. The improvement comes from several effective structure-dependent descriptors that are proposed to take the information of electronegativity and structure into account. This model can provide a useful tool to search for new materials in a vast phase space in a fast and cost-effective manner.
    Keywords Condensed Matter - Materials Science ; Physics - Computational Physics
    Publishing date 2021-07-31
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

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