Книга: Aateka Vahora,Mayuri Vaghela and Brijmohan Thakore «Structural and Vibrational properties of Strontium Chalcogenides»
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Производитель: "LAP Lambert Academic Publishing" In the present work, various physical properties viz., equilibrium lattice constant, isothermal bulk modulus, its pressure derivative, total energy, equation of state, phonon dispersion, p-dos, electronic band structure, pressure induced phase transition have been calculated using plane wave pseudopotential density functional theory (DFT) as implemented in Quantum Espresso code (QE). The calculated cohesive properties of all compounds studied here are found to agree well with the corresponding theoretical and experimental data available in literature. In particular, the isothermal bulk modulus, which is a direct test of validity of any self consistent calculation of total energy of a material (which is calculated here by fitting the total energies to the Murnaghan equation of state for all four compounds), agrees well with the experimental data and in line with the other theoretical findings. ISBN:9783659529801 Издательство: "LAP Lambert Academic Publishing" (2014)
ISBN: 9783659529801 |
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crystal — crystallike, adj. /kris tl/, n., adj., v., crystaled, crystaling or (esp. Brit.) crystalled, crystalling. n. 1. a clear, transparent mineral or glass resembling ice. 2. the transparent form of crystallized quartz. 3. Chem., Mineral. a solid body… … Universalium
Crystal — /kris tl/, n. 1. a city in SE Minnesota, near Minneapolis. 25,543. 2. a female given name. * * * I Any solid material whose atoms are arranged in a definite pattern and whose surface regularity reflects its internal symmetry. Each of a crystal s… … Universalium
