Physical Review B, volume 95, issue 1, publication number 014111

Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN3

Yue-Wen Fang 1, 2
Craig A. J. Fisher 1
Akihide Kuwabara 1
Xin Wei Shen 2
Xinwei Shen 2
Takafumi Ogawa 1
Takafumi Ogawa 1
Hiroki Moriwake 1
Rong Huang 1, 2
Rong Huang 1, 2
CHUN-GANG DUAN 2, 3
Chun-Ying Duan 2, 3
Publication typeJournal Article
Publication date2017-01-26
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor3.7
ISSN24699950, 24699969, 10980121, 1550235X
Abstract
Using first-principles calculations we examine the crystal structures and phase transitions of nitride perovskite ${\mathrm{LaWN}}_{3}$. Lattice dynamics calculations indicate that the ground-state structure belongs to space group $R3c$. Two competitive phase transition pathways are identified which are characterized by symmetry-adapted distortion modes. The results suggest that $R3c\phantom{\rule{4pt}{0ex}}{\mathrm{LaWN}}_{3}$ should be an excellent ferroelectric semiconductor, as its large spontaneous polarization of around 61 $\ensuremath{\mu}\mathrm{C}/{\mathrm{cm}}^{2}$ is comparable to that of ${\mathrm{PbTiO}}_{3}$, and its band gap is about 1.72 eV. Ferroelectricity is found to result from the $B$-site instability driven by hybridization between $\mathrm{W}\ensuremath{-}5d$ and $\mathrm{N}\ensuremath{-}2p$ orbitals. These properties make ${\mathrm{LaWN}}_{3}$ an attractive candidate material for use in ferroelectric memory devices and photovoltaic cells.

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Fang Y. et al. Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN3 // Physical Review B. 2017. Vol. 95. No. 1. 014111
GOST all authors (up to 50) Copy
Fang Y., Fisher C. A. J., Ikuhara Y., Kuwabara A., Shen X. W., Shen X., Ogawa T., Ogawa T., Moriwake H., Huang R., Huang R., DUAN C., Duan C. Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN3 // Physical Review B. 2017. Vol. 95. No. 1. 014111
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RIS Copy
TY - JOUR
DO - 10.1103/physrevb.95.014111
UR - https://doi.org/10.1103/physrevb.95.014111
TI - Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN3
T2 - Physical Review B
AU - Fang, Yue-Wen
AU - Fisher, Craig A. J.
AU - Kuwabara, Akihide
AU - Shen, Xin Wei
AU - Ogawa, Takafumi
AU - Moriwake, Hiroki
AU - Huang, Rong
AU - DUAN, CHUN-GANG
AU - Ikuhara, Yuichi
AU - Shen, Xinwei
AU - Ogawa, Takafumi
AU - Huang, Rong
AU - Duan, Chun-Ying
PY - 2017
DA - 2017/01/26 00:00:00
PB - American Physical Society (APS)
IS - 1
VL - 95
SN - 2469-9950
SN - 2469-9969
SN - 1098-0121
SN - 1550-235X
ER -
BibTex
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BibTex Copy
@article{2017_Fang,
author = {Yue-Wen Fang and Craig A. J. Fisher and Akihide Kuwabara and Xin Wei Shen and Takafumi Ogawa and Hiroki Moriwake and Rong Huang and CHUN-GANG DUAN and Yuichi Ikuhara and Xinwei Shen and Takafumi Ogawa and Rong Huang and Chun-Ying Duan},
title = {Lattice dynamics and ferroelectric properties of the nitride perovskite LaWN3},
journal = {Physical Review B},
year = {2017},
volume = {95},
publisher = {American Physical Society (APS)},
month = {jan},
url = {https://doi.org/10.1103/physrevb.95.014111},
number = {1},
doi = {10.1103/physrevb.95.014111}
}
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