Introduction to Quantum Mechanics (3rded.)

Abstract We present a detailed theoretical study of three alkaline earth compounds Ca2Pb, Sr2Pb and Ba2Pb, which have undergone little previous study, calculating electronic band structures and Boltzmann transport and bulk moduli using density functional theory. We also study the corresponding tin compounds Ca2Sn, Sr2Sn and Ba2Sn. We find that these are all narrow band gap semiconductors with an electronic structure favorable for thermoelectric performance, with substantial thermopowers for the lead compounds at temperature ranges from 300 to 800 K. For the lead compounds, we further find very low calculated bulk moduli—roughly half of the values for the lead chalcogenides, suggestive of soft phonons and hence low lattice thermal conductivity. All these facts indicate that these materials merit experimental investigation as potential high performance thermoelectrics. We find good potential for thermoelectric performance in the environmentally friendly stannide materials, particularly at high temperature.

http://absimage.aps.org/image/MAR14/MWS_MAR14-2013-001731.pdf

Alkaline earth lead and tin compounds $Ae_2$Pb, $Ae_2$Sn, $Ae$=Ca,Sr,Ba, as thermoelectric materials

http://absimage.aps.org/image/MAR15/MWS_MAR15-2014-020609.pdf

Topological Crystalline Insulators

Despite the great success that theoretical approaches based on density functional theory have in describing properties of solid compounds, accurate predictions of the enthalpies of formation (�H f ) of insulating and semiconducting solids still remain a challenge. This is mainly due to incomplete error cancellation when computing the total energy differences between the compound total energy and the total energies of its elemental constituents. In this paper we present an approach based on GGA + U calculations, including the spin-orbit coupling, which involves fitted elemental-phase reference energies (FERE) and which significantly improves the error cancellation resulting in accurate values for the compound enthalpies of formation. We use an extensive set

http://absimage.aps.org/image/MAR12/MWS_MAR12-2011-007942.pdf

Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation:Fitted elemental-phase Reference Energies (FERE)

http://prr.hec.gov.pk/jspui/bitstream/123456789/11019/1/Javaria%20Batool_Phy_2018_GCU%28F%29_PRR.pdf

Ab-Initio Investigation of Pristine and Intrinsic Vacancy Defect-containing A3SnO and A3PbO (A: Ca, Sr and Ba) Inverse Perovskites

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Ab-Initio Investigation of Pristine and Intrinsic Vacancy Defect-containing A3SnO and A3PbO (A: Ca, Sr and Ba) Inverse Perovskites