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Title: Ab initio calculation of the electronic structure and spectroscopic properties of spinel {gamma}-Sn{sub 3}N{sub 4}

Abstract

The electronic structure and physical properties of {gamma}-Sn{sub 3}N{sub 4} in the spinel structure are investigated by first-principles calculations. The calculated band structure, electronic bonding, and optical properties are compared with two well-studied spinel nitrides {gamma}-Si{sub 3}N{sub 4} and {gamma}-Ge{sub 3}N{sub 4}. {gamma}-Sn{sub 3}N{sub 4} is a semiconductor with a direct band gap of 1.40 eV and an attractive small electron effective mass of 0.17. Its optical properties are different from that of {gamma}-Si{sub 3}N{sub 4} and {gamma}-Ge{sub 3}N{sub 4} because of the difference in the conduction band minimum. The Sn K, Sn L{sub 3}, Sn M{sub 5}, and N K edges of the x-ray-absorption near-edge structure spectra in {gamma}-Sn{sub 3}N{sub 4} are calculated using a supercell approach and are found to be rich in structures. These spectra are discussed in the context of the electronic structure of the unoccupied conduction band in the presence of the electron core-hole interaction. These calculated spectra can be used for the characterization of this novel compound.

Authors:
;  [1]
  1. Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)
Publication Date:
OSTI Identifier:
20787853
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 73; Journal Issue: 4; Other Information: DOI: 10.1103/PhysRevB.73.045202; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; EFFECTIVE MASS; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; EV RANGE; GERMANIUM NITRIDES; HOLES; OPTICAL PROPERTIES; SEMICONDUCTOR MATERIALS; SILICON NITRIDES; SPINELS; TIN NITRIDES; X RADIATION; X-RAY SPECTRA; X-RAY SPECTROSCOPY

Citation Formats

Ching, W. Y., and Rulis, Paul. Ab initio calculation of the electronic structure and spectroscopic properties of spinel {gamma}-Sn{sub 3}N{sub 4}. United States: N. p., 2006. Web. doi:10.1103/PHYSREVB.73.0.
Ching, W. Y., & Rulis, Paul. Ab initio calculation of the electronic structure and spectroscopic properties of spinel {gamma}-Sn{sub 3}N{sub 4}. United States. doi:10.1103/PHYSREVB.73.0.
Ching, W. Y., and Rulis, Paul. Sun . "Ab initio calculation of the electronic structure and spectroscopic properties of spinel {gamma}-Sn{sub 3}N{sub 4}". United States. doi:10.1103/PHYSREVB.73.0.
@article{osti_20787853,
title = {Ab initio calculation of the electronic structure and spectroscopic properties of spinel {gamma}-Sn{sub 3}N{sub 4}},
author = {Ching, W. Y. and Rulis, Paul},
abstractNote = {The electronic structure and physical properties of {gamma}-Sn{sub 3}N{sub 4} in the spinel structure are investigated by first-principles calculations. The calculated band structure, electronic bonding, and optical properties are compared with two well-studied spinel nitrides {gamma}-Si{sub 3}N{sub 4} and {gamma}-Ge{sub 3}N{sub 4}. {gamma}-Sn{sub 3}N{sub 4} is a semiconductor with a direct band gap of 1.40 eV and an attractive small electron effective mass of 0.17. Its optical properties are different from that of {gamma}-Si{sub 3}N{sub 4} and {gamma}-Ge{sub 3}N{sub 4} because of the difference in the conduction band minimum. The Sn K, Sn L{sub 3}, Sn M{sub 5}, and N K edges of the x-ray-absorption near-edge structure spectra in {gamma}-Sn{sub 3}N{sub 4} are calculated using a supercell approach and are found to be rich in structures. These spectra are discussed in the context of the electronic structure of the unoccupied conduction band in the presence of the electron core-hole interaction. These calculated spectra can be used for the characterization of this novel compound.},
doi = {10.1103/PHYSREVB.73.0},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 4,
volume = 73,
place = {United States},
year = {Sun Jan 15 00:00:00 EST 2006},
month = {Sun Jan 15 00:00:00 EST 2006}
}