IDEAS home Printed from https://ideas.repec.org/a/wsi/ijmpcx/v34y2023i10ns0129183123501292.html
   My bibliography  Save this article

Two new barium phosphides predicted by first-principles evolutionary algorithm

Author

Listed:
  • Hong-Yun Wu

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Hui Tang

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Guo-Yong Shi

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Kun Cao

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Tian-Tian Liu

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Yue-Hua Su

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Chao Zhang

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

  • Hong Jiang

    (Department of Physics, Yantai University, Yantai 264005, P. R. China)

Abstract

Two stable barium phosphides, Ba2P and BaP, are predicted by an evolutionary algorithm and first-principles calculations. Ba2P is a layered structure and isostructural to rhombohedral anti-CdCl2. The interlayer distance between Ba–P–Ba layers is larger than the intralayer distance of the Ba–P–Ba layers. BaP adopts a body-centered orthorhombic structure composed of P dumbbells. Rhombohedral Ba2P is metallic, whereas body-centered orthorhombic BaP is a semiconductor that exhibits a band gap of 0.345 eV; the dynamical stabilities of these two compounds were confirmed by phonon calculations and analysis. These findings should encourage further experimental study of the Ba–P system.

Suggested Citation

  • Hong-Yun Wu & Hui Tang & Guo-Yong Shi & Kun Cao & Tian-Tian Liu & Yue-Hua Su & Chao Zhang & Hong Jiang, 2023. "Two new barium phosphides predicted by first-principles evolutionary algorithm," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 34(10), pages 1-7, October.
    • Handle: RePEc:wsi:ijmpcx:v:34:y:2023:i:10:n:s0129183123501292
    DOI: 10.1142/S0129183123501292
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0129183123501292
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0129183123501292?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:wsi:ijmpcx:v:34:y:2023:i:10:n:s0129183123501292. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Tai Tone Lim (email available below). General contact details of provider: http://www.worldscinet.com/ijmpc/ijmpc.shtml .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.