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Phase separation and surface segregation in ceria-zirconia solid solutions
Ricardo Grau-Crespo, Nora H. de Leeuw, Said Hamad +1
Using a combination of density functional theory calculations and statistical mechanics, we show that a wide range of intermediate compositions of ceria - zirconia solid solutions…
Dopant-vacancy binding effects in Li-doped magnesium hydride
Kyle C. Smith, Timothy S. Fisher, Umesh V. Waghmare +1
We use a combination of ab initio calculations and statistical mechanics to investigate the substitution of Li+ for Mg2+ in magnesium hydride (MgH2) accompanied by the formation of…
Tuning of dielectric properties and magnetism of SrTiO3 by site-specific doping of Mn
D. Choudhury, S. Mukherjee, P. Mandal +12
Combining experiments with first principles calculations, we show that site-specific doping of Mn into SrTiO3 has a decisive influence on the dielectric properties of these doped s…
Piezoelectrics by Design: A Route through Short-period Perovskite Superlattices
Hena Das, Umesh V. Waghmare, T. Saha-Dasgupta
Using first-principles density functional theory, we study piezoelectricity in short-period superlattices made with combination of ferroelectric and paraelectric components and exh…
First-principles accurate total-energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: consequences to structural transition temperatures
Takeshi Nishimatsu, Masaya Iwamoto, Yoshiyuki Kawazoe +1
Specific forms of the exchange correlation energy functionals in first-principles density functional theory-based calculations, such as the local density approximation (LDA) and ge…
Electric and magnetic polarizabilities of hexagonal Ln2CuTiO6 (Ln=Y, Dy, Ho, Er and Yb)
Debraj Choudhury, Abhijit Hazarika, Adyam Venimadhav +9
We investigated the rare-earth transition metal oxide series, Ln2CuTiO6 (Ln=Y, Dy, Ho, Er and Yb), crystallizing in the hexagonal structure with non-centrosymmetric P63cm space gro…