Density functional theory study of hypothetical PbTiO3-based oxysulfides
نویسندگان
چکیده
Density functional theory study of hypothetical PbTiO3-based oxysulfides John A. Brehm,* Hiroyuki Takenaka,† Chan-Woo Lee,‡ Ilya Grinberg,§ Joseph W. Bennett,‖ Michael Rutenberg Schoenberg,¶ and Andrew M. Rappe# The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, 231 S. 34th Street, Philadelphia, Pennsylvania 19104-6323, USA (Received 13 November 2013; revised manuscript received 28 February 2014; published 14 May 2014)
منابع مشابه
Elastic constants and their variation by pressure in the cubic PbTiO3 compound using IRelast computational package within the density functional theory
p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; text-align: justify; font: 12.0px 'Times New Roman'} span.s1 {font: 12.0px 'B Nazanin'} p.p1 {margin: 0.0px 0.0px 0.0px 0.0px; text-align: justify; font: 12.0px 'Times New Roman'} span.s1 {font: 12.0px 'B Nazanin'} In this paper, we study the structural and electronic properties of the cubic PbTiO3 compound by using the density functional the...
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