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• W2042287217 abstract "The NaCl-type La monopnictides are proper reference materials for the study of strongly correlated rare-earth pnictides. Yet, despite the simple crystal structure of this system, traditional density functional theory (DFT) calculations have dramatic failures in describing their electronic properties: DFT severely underestimates the band gaps and thus predicts incorrect transport characters of them. Here, we perform a corrected DFT calculation to rectify this failure. Our results show that LaN, LaP, and LaAs are semiconductor with band gaps of 0.82, 0.25, and 0.12 eV, respectively, and LaSb is semimetallic with an overlap of conduction and valence bands approximately 0.28 eV, in agreement with the available experiments. Additionally, under high-pressure, we find that LaN displays a new sequence of phase-transition, B1 → anti-B10 → B2, which is different from the previous theoretical predictions but consistent with the recent experiment." @default.
• W2042287217 created "2016-06-24" @default.
• W2042287217 creator A5061872466 @default.
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• W2042287217 date "2014-08-26" @default.
• W2042287217 modified "2023-10-01" @default.
• W2042287217 title "Theoretical investigation of La monopnictides: Electronic properties and pressure-induced phase transition" @default.
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• W2042287217 doi "https://doi.org/10.1063/1.4893645" @default.
• W2042287217 hasPublicationYear "2014" @default.
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