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Author Singh, Janpreet ♦ Singh, Satvinder ♦ Tripathi, S. K. ♦ Singh, Gurinder ♦ Kaura, Aman
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ♦ ANTIMONY COMPOUNDS ♦ ATOMS ♦ CHARGE DENSITY ♦ CHEMICAL BONDS ♦ COMPUTERIZED SIMULATION ♦ DISTRIBUTION ♦ GAIN ♦ GERMANIUM TELLURIDES ♦ LAYERS ♦ PHASE CHANGE MATERIALS ♦ STABILITY
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.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-05-06
Publisher Place United States
Volume Number 1728
Issue Number 1


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