First principles study of barium chalcogenides
نویسندگان
چکیده
منابع مشابه
First Principles Study of Electronic and Optical Properties of Magnesium based Chalcogenides
The electronic and optical properties of MgSxX1−x (X =Se, Te), and MgSexTe1−x (0 ≤ x ≤ 1) ternary alloys are investigated using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The direct band gap energies vary in the ranges 2.854–3.864 eV, 2.470–3.864 eV, and 2.470–2.854 eV for MgSxSe1−x, MgSxTe1−x, and MgSexTe1−x, respectively. Th...
متن کاملThe flexoelectricity of barium and strontium titanates from first principles.
We present ab initio calculations of the longitudinal flexoelectricity for BaTiO(3) and SrTiO(3) using a direct approach. The calculated value for SrTiO(3) agrees with recently reported measurements. For BaTiO(3), however, the theoretical values are smaller than the measured ones; possible reasons for the discrepancy are discussed.
متن کاملOrigin of ferroelectricity in the multiferroic barium fluorides BaMF4: A first principles study
We present a first-principles study of the series of multiferroic barium fluorides with the composition BaMF4, where M is Mn, Fe, Co, or Ni. We discuss trends in the structural, electronic, and magnetic properties, and we show that the ferroelectricity in these systems results from the freezing in of a single unstable polar phonon mode. In contrast to the case of the standard perovskite ferroel...
متن کاملFirst - Principles Study Of
Rights: © 1992 American Physical Society (APS). This is the accepted version of the following article: Alatalo, M. & Puska, M. J. & Nieminen, Risto M. 1992. First-principles study of He in Si. Physical Review B. Volume 46, Issue 19. 12806-12809. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.46.12806, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/Phy...
متن کاملFirst-Principles Calculations of Thermoelectric Properties of IV–VI Chalcogenides 2D Materials
1 Aerospace and Mechanical Engineering Department, University of Notre Dame, Notre Dame, IN, United States, 2 Departamento de Ingeniería Mecánica y Metalúrgica, Pontificia Universidad Católica de Chile, Santiago, Chile, 3 Facultad de Física, Instituto de Física, Pontificia Universidad Católica de Chile, Santiago, Chile, 4 Centro de Investigación en Nanotecnología y Materiales Avanzados (CIEN-UC...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Physics and Chemistry of Solids
سال: 2008
ISSN: 0022-3697
DOI: 10.1016/j.jpcs.2008.08.012