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Title: Transformation of electronic properties and structural phase transition from HfN to Hf 3 N 4

Abstract

Here, we report investigation of the structural phase transition and electronic properties of Hf 1-xN (0 <= x <= 0.25) using first principles calculations. The defective NaCl-type structure with Hf vacancies (V Hf) is found to be stable over a large phase region. Hf 3N 4 with the Zr 3N 4-type structure is only stable in relative small region and readily destabilized when the stoichiometric ratio of N to Hf deviates from 4/3. The electronic and optic properties of Hf 1-xN are controlled by the concentration of V Hf. Finally, the full depletion of excess free electrons from Hf atoms results in the structural phase transition of Hf 3N 4.

Authors:
 [1];  [1];  [1];  [2];  [1];  [1]
  1. Jilin Univ., Changchun (China)
  2. Jilin Univ., Changchun (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1287007
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 27; Journal Issue: 22; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; first-principles calculations; transition-metal nitrides; electronic properties; phase transition; HAFNIUM NITRIDE FILMS; WAVE BASIS-SET; TOTAL-ENERGY CALCULATIONS; THIN-FILMS; ZR3N4; ZIRCONIUM; DEPOSITION; TITANIUM

Citation Formats

Huang, H. H., Fan, Xiaofeng, Hu, C. Q., Singh, David J., Jiang, Q., and Zheng, W. T. Transformation of electronic properties and structural phase transition from HfN to Hf 3 N 4. United States: N. p., 2015. Web. doi:10.1088/0953-8984/27/22/225501.
Huang, H. H., Fan, Xiaofeng, Hu, C. Q., Singh, David J., Jiang, Q., & Zheng, W. T. Transformation of electronic properties and structural phase transition from HfN to Hf 3 N 4. United States. doi:10.1088/0953-8984/27/22/225501.
Huang, H. H., Fan, Xiaofeng, Hu, C. Q., Singh, David J., Jiang, Q., and Zheng, W. T. Mon . "Transformation of electronic properties and structural phase transition from HfN to Hf 3 N 4". United States. doi:10.1088/0953-8984/27/22/225501.
@article{osti_1287007,
title = {Transformation of electronic properties and structural phase transition from HfN to Hf 3 N 4},
author = {Huang, H. H. and Fan, Xiaofeng and Hu, C. Q. and Singh, David J. and Jiang, Q. and Zheng, W. T.},
abstractNote = {Here, we report investigation of the structural phase transition and electronic properties of Hf1-xN (0 <= x <= 0.25) using first principles calculations. The defective NaCl-type structure with Hf vacancies (VHf) is found to be stable over a large phase region. Hf3N4 with the Zr3N4-type structure is only stable in relative small region and readily destabilized when the stoichiometric ratio of N to Hf deviates from 4/3. The electronic and optic properties of Hf1-xN are controlled by the concentration of VHf. Finally, the full depletion of excess free electrons from Hf atoms results in the structural phase transition of Hf3N4.},
doi = {10.1088/0953-8984/27/22/225501},
journal = {Journal of Physics. Condensed Matter},
issn = {0953-8984},
number = 22,
volume = 27,
place = {United States},
year = {2015},
month = {5}
}