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- W2072546054 abstract "Abstract The cohesive properties and the behavior under pressure of SrSe and SrTe have been investigated by an ab initio method that allows the direct determination of the electron density and the total energy of a system in the framework of the density‐functional theory. A good agreement with the experiment has been found for all the properties considered: lattice parameters, bulk moduli, equations of state, transition pressure from the B1 to the B2 phase, and related quantities. The results are of special interest for the high‐pressure phase: as the experimental values of B and of dB/dp are affected by large uncertainties, the calculated values are probably a better evaluation of them. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004" @default.
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- W2072546054 date "2004-01-01" @default.
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- W2072546054 title "Ab-initio study of the structural phase transition of SrSe and SrTe under pressure" @default.
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- W2072546054 doi "https://doi.org/10.1002/qua.20042" @default.
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