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Title: Theoretical investigation of La monopnictides: Electronic properties and pressure-induced phase transition

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.
Authors:
 [1] ;  [2] ; ;  [1] ;  [3]
  1. The Institute of Atomic and Molecular Physics, Sichuan University, 610065 Chengdu, Sichuan (China)
  2. (China)
  3. Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, 621900 Mianyang, Sichuan (China)
Publication Date:
OSTI Identifier:
22314339
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BORON 10; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; FAILURES; FORECASTING; LANTHANUM NITRIDES; PHASE TRANSFORMATIONS; RARE EARTHS; SEMICONDUCTOR MATERIALS; VALENCE