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      Ab initio study of the structural, vibrational, and optical properties of potential parent structures of nitrogen-doped lutetium hydride 

      Dangic, Dorde ORCID; García Goiricelaya, Peio; Fang, Yue-Wen; Ibañez Azpiroz, Julen; Errea Lope, Ion ORCID (APS, 2023-08-28)
      The recent report of near-ambient conditions superconductivity in a nitrogen-doped lutetium hydride has inspired a large number of experimental studies with contradictory results. We model from first principles the physical ...
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      Wannier90 as a community code: new features and applications 

      Pizzi, Giovanni; Vitale, Valerio; Nomura, Yusuke; Paulatto, Lorenzo; Ponce, Samuel; Arita, Ryotaro; Bluegel, Stefan; Freimuth, Frank; Géranton, Guillaume; Gibertini, Marco; Gresch, Dominik; Johnson, Charles; Koretsune, Takashi; Ibañez Azpiroz, Julen; Lee, Hyungjun; Lihm, Jae-Mo; Marchand, Daniel; Marrazzo, Antimo; Mokrousov, Yuriy; Mustafa, Jamal Ibrahim; Nohara, Yoshiro; Ponweiser, Thomas; Qiao, Junfeng; Thöle, Florian; Tsirkin, Stepan S.; Wierzbowska, Malgorzata; Marzari, Nicola; Vanderbilt, David; Souza, Ivo; Mostofi, Arash A.; Yates, Jonathan R. (IOP Science, 2020-04-17)
      Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence ...