Journal ArticleDOI
Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe
Mohammed Lach-hab,Dimitrios A. Papaconstantopoulos,Dimitrios A. Papaconstantopoulos,Michael J. Mehl +3 more
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TLDR
In this paper, the elastic constants of PbTe and other Pb chalcogenide compounds (PbSe, PbS) were calculated self-consistently using the scalar-relativistic full-potential linearized augmented plane wave method.About:
This article is published in Journal of Physics and Chemistry of Solids.The article was published on 2002-05-01. It has received 146 citations till now. The article focuses on the topics: Direct and indirect band gaps & Local-density approximation.read more
Citations
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Convergence of electronic bands for high performance bulk thermoelectrics
TL;DR: It is demonstrated that it is possible to direct the convergence of many valleys in a bulk material by tuning the doping and composition, leading to an extraordinary zT value of 1.8 at about 850 kelvin.
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High thermoelectric figure of merit in heavy hole dominated PbTe
TL;DR: In this article, the authors investigated the thermoelectric transport properties of p-type PbTe:Na, with high hole concentrations of approximately 1020 cm−3, from room temperature to 750 K. The greatly enhanced Seebeck coefficient at these doping levels can be understood by the presence of a sharp increase in the density of states around the Fermi level.
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Low effective mass leading to high thermoelectric performance
TL;DR: In this paper, the authors demonstrate that the benefit of light effective mass contributes to high zT in n-type thermoelectric PbTe, where doping and temperature can be used to tune the effective mass.
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Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe
TL;DR: PbSe was expected to have a smaller bandgap and higher thermalconductivity than PbTe, but these values are about the same at high temperature leading to comparable thermoelectric figure of merit, with zT> 1 achieved in heavily doped p-type PbSe.
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Theoretical study of the electronic structure, chemical bonding and optical properties of KNbO3 in the paraelectric cubic phase
TL;DR: In this paper, the electronic energy band structure, density of states (DOS) and charge density contour of KNbO3 in the paraelectric cubic phase have been studied using the full-potential linearized augmented plane wave method within the generalized gradient approximation for exchange and correlation.
References
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Journal ArticleDOI
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
John P. Perdew,J. A. Chevary,S. H. Vosko,Koblar A. Jackson,Mark R. Pederson,David J. Singh,Carlos Fiolhais +6 more
TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.
Journal ArticleDOI
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Book
Dynamical Theory of Crystal Lattices
Max Born,Kʿun Huang +1 more
TL;DR: Born and Huang's classic work on the dynamics of crystal lattices was published over thirty years ago, and it remains the definitive treatment of the subject as mentioned in this paper. But it is not the most complete work on crystal lattice dynamics.
Journal ArticleDOI
Linear methods in band theory
TL;DR: In this article, the authors proposed a method to improve our understanding of the behavior of real solids by using calculations of the electronic structure of real molecules and solids in order to improve the search for new and better materials.
Journal ArticleDOI
Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K
TL;DR: In this article, a large portion of the data is consistent, to within reasonable uncertainties, with the Eulerian formulation of finite strain, in the BE2 form, which contains three parameters, of which two, K0 and K0′, are obtainable from single-crystal ultrasonic measurements, while the third, K 0″, may be found with the aid of shock wave data.