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Title: Semiconducting cubic titanium nitride in the Th 3 P 4 structure

We report the discovery of a long-sought-after phase of titanium nitride with stoichiometry Ti3N4 using diamond anvil cell experiments combined with in situ high-resolution x-ray diffraction and Raman spectroscopy techniques, supported by ab initio calculations.
Authors:
 [1] ;  [1] ;  [2] ;  [2] ;  [3] ;  [4] ;  [5] ;  [1]
  1. Carnegie Inst. of Science, Washington, DC (United States)
  2. George Washington Univ., Washington, DC (United States)
  3. Univ. of Chicago, IL (United States)
  4. Carnegie Inst. of Washington, Argonne, IL (United States). Geophysical Lab., High Pressure Collaborative Access Team (HPCAT)
  5. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
Report Number(s):
NREL/JA-5K00-70919
Journal ID: ISSN 2475-9953; PRMHAR; TRN: US1802612
Grant/Contract Number:
AC36-08GO28308; SC0001057; FG02-94ER14466; AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 1; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; photovoltaics; Monte-Carlo; first-principles
OSTI Identifier:
1429605
Alternate Identifier(s):
OSTI ID: 1417691

Bhadram, Venkata S., Liu, Hanyu, Xu, Enshi, Li, Tianshu, Prakapenka, Vitali B., Hrubiak, Rostislav, Lany, Stephan, and Strobel, Timothy A.. Semiconducting cubic titanium nitride in the Th3P4 structure. United States: N. p., Web. doi:10.1103/PhysRevMaterials.2.011602.
Bhadram, Venkata S., Liu, Hanyu, Xu, Enshi, Li, Tianshu, Prakapenka, Vitali B., Hrubiak, Rostislav, Lany, Stephan, & Strobel, Timothy A.. Semiconducting cubic titanium nitride in the Th3P4 structure. United States. doi:10.1103/PhysRevMaterials.2.011602.
Bhadram, Venkata S., Liu, Hanyu, Xu, Enshi, Li, Tianshu, Prakapenka, Vitali B., Hrubiak, Rostislav, Lany, Stephan, and Strobel, Timothy A.. 2018. "Semiconducting cubic titanium nitride in the Th3P4 structure". United States. doi:10.1103/PhysRevMaterials.2.011602.
@article{osti_1429605,
title = {Semiconducting cubic titanium nitride in the Th3P4 structure},
author = {Bhadram, Venkata S. and Liu, Hanyu and Xu, Enshi and Li, Tianshu and Prakapenka, Vitali B. and Hrubiak, Rostislav and Lany, Stephan and Strobel, Timothy A.},
abstractNote = {We report the discovery of a long-sought-after phase of titanium nitride with stoichiometry Ti3N4 using diamond anvil cell experiments combined with in situ high-resolution x-ray diffraction and Raman spectroscopy techniques, supported by ab initio calculations.},
doi = {10.1103/PhysRevMaterials.2.011602},
journal = {Physical Review Materials},
number = 1,
volume = 2,
place = {United States},
year = {2018},
month = {1}
}

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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