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ABSTRACT:
The structural, electronic, mechanical and thermal properties of Lead Selenide (PbSe) semiconducting was calculated using Quantum ESPRESSO, a suite for ab initio quantum chemistry methods of electronic-structure calculation and materials modeling, distributed for free and as free software under the GNU General Public License . It is based on Density Functional Theory , plane wave basis sets , and pseudopotentials (both norm-conserving and ultrasoft). Also the Structural parameter results like the equilibrium lattice parameters, bulk modulus and its derivative pressure have been reported. The underestimated band gap is obtained along with higher state density and energy bands around the fermi level. Elastic properties of the structure of PbSe, such as, shear modulus (G), Young’s modulus (E), and Poisson’s ratio () were also conducted. ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization.
