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Elastic properties of mono- and poly-crystalline PbO-type FeSe1−xTex (x = 0–1.0): A first-principles study

✍ Scribed by S. Chandra; A.K.M.A. Islam


Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
344 KB
Volume
470
Category
Article
ISSN
0921-4534

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The electronic and optical properties of BaM x O 1Àx (M = S, Se, Te) have been studied by using the density functional theory implemented with the GGA-PW91 method. The calculated results show that the lattice constant of BaM x O 1Àx obeys the Vegard model while the energy gap of BaM x O 1Àx shows a