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Title: Study of the structure and chemical bonding of crystalline Ge{sub 4}Sb{sub 2}Te{sub 7} using first principle calculations

Abstract

The atomic arrangements and chemical bonding of stable Ge{sub 4}Sb{sub 2}Te{sub 7} (GeTe rich), a phase-change material, have been investigated by means of ab initio total energy calculations. To study the atomic arrangement, GeTe block is considered into -TeSbTeSbTe- block and -Te-Te- layer in the stacking I and II respectively. The stacking I is energetically more stable than the stacking II. The reason for more stability of the stacking I has been explained. The chemical bonding has been studied with the electronic charge density distribution around the atomic bonds. The quantity of electronic charge loosed or gained by atoms has been calculated using the Bader charge analysis. The metallic character has been studied using band structures calculations. The band gap for the stacking I and II is 0.463 and 0.219 eV respectively.

Authors:
; ; ;  [1]
  1. University Institute of Engineering and Technology, Hoshiarpur, Punjab (India)
Publication Date:
OSTI Identifier:
22606408
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 1728; Journal Issue: 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIMONY COMPOUNDS; ATOMS; CHARGE DENSITY; CHEMICAL BONDS; COMPUTERIZED SIMULATION; DISTRIBUTION; GAIN; GERMANIUM TELLURIDES; LAYERS; PHASE CHANGE MATERIALS; STABILITY

Citation Formats

Singh, Janpreet, Singh, Satvinder, Tripathi, S. K., E-mail: surya@pu.ac.in, E-mail: surya-tr@yahoo.com, Singh, Gurinder, and Kaura, Aman. Study of the structure and chemical bonding of crystalline Ge{sub 4}Sb{sub 2}Te{sub 7} using first principle calculations. United States: N. p., 2016. Web. doi:10.1063/1.4946336.
Singh, Janpreet, Singh, Satvinder, Tripathi, S. K., E-mail: surya@pu.ac.in, E-mail: surya-tr@yahoo.com, Singh, Gurinder, & Kaura, Aman. Study of the structure and chemical bonding of crystalline Ge{sub 4}Sb{sub 2}Te{sub 7} using first principle calculations. United States. doi:10.1063/1.4946336.
Singh, Janpreet, Singh, Satvinder, Tripathi, S. K., E-mail: surya@pu.ac.in, E-mail: surya-tr@yahoo.com, Singh, Gurinder, and Kaura, Aman. Fri . "Study of the structure and chemical bonding of crystalline Ge{sub 4}Sb{sub 2}Te{sub 7} using first principle calculations". United States. doi:10.1063/1.4946336.
@article{osti_22606408,
title = {Study of the structure and chemical bonding of crystalline Ge{sub 4}Sb{sub 2}Te{sub 7} using first principle calculations},
author = {Singh, Janpreet and Singh, Satvinder and Tripathi, S. K., E-mail: surya@pu.ac.in, E-mail: surya-tr@yahoo.com and Singh, Gurinder and Kaura, Aman},
abstractNote = {The atomic arrangements and chemical bonding of stable Ge{sub 4}Sb{sub 2}Te{sub 7} (GeTe rich), a phase-change material, have been investigated by means of ab initio total energy calculations. To study the atomic arrangement, GeTe block is considered into -TeSbTeSbTe- block and -Te-Te- layer in the stacking I and II respectively. The stacking I is energetically more stable than the stacking II. The reason for more stability of the stacking I has been explained. The chemical bonding has been studied with the electronic charge density distribution around the atomic bonds. The quantity of electronic charge loosed or gained by atoms has been calculated using the Bader charge analysis. The metallic character has been studied using band structures calculations. The band gap for the stacking I and II is 0.463 and 0.219 eV respectively.},
doi = {10.1063/1.4946336},
journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1728,
place = {United States},
year = {2016},
month = {5}
}