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.
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28 August 2014
Research Article|
August 26 2014
Theoretical investigation of La monopnictides: Electronic properties and pressure-induced phase transition
X. Z. Yan;
X. Z. Yan
1The Institute of Atomic and Molecular Physics,
Sichuan University
, 610065 Chengdu, Sichuan, China
2Laboratory for Shock Wave and Detonation Physics Research,
Institute of Fluid Physics
, 621900 Mianyang, Sichuan, China
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Y. M. Chen;
Y. M. Chen
1The Institute of Atomic and Molecular Physics,
Sichuan University
, 610065 Chengdu, Sichuan, China
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X. Y. Kuang;
X. Y. Kuang
a)
1The Institute of Atomic and Molecular Physics,
Sichuan University
, 610065 Chengdu, Sichuan, China
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S. K. Xiang
S. K. Xiang
2Laboratory for Shock Wave and Detonation Physics Research,
Institute of Fluid Physics
, 621900 Mianyang, Sichuan, China
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a)
Electronic address: [email protected]
J. Appl. Phys. 116, 083707 (2014)
Article history
Received:
May 11 2014
Accepted:
July 30 2014
Citation
X. Z. Yan, Y. M. Chen, X. Y. Kuang, S. K. Xiang; Theoretical investigation of La monopnictides: Electronic properties and pressure-induced phase transition. J. Appl. Phys. 28 August 2014; 116 (8): 083707. https://doi.org/10.1063/1.4893645
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