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Electronic structure of BaSnO3 investigated by high-energy-resolution electron energy-loss spectroscopy and ab initio calculations
Hwanhui Yun, Mehmet Topsakal, Abhinav Prakash +6
There has been growing interest in perovskite BaSnO3 due to its desirable properties for oxide electronic devices including high electron mobility at room temperature and optical t…
Influence of the iron spin crossover in ferropericlase on the lower mantle geotherm
Juan J. Valencia-Cardona, Gaurav Shukla, Zhongqing Wu +3
The iron spin crossover in ferropericlase introduces anomalies in its thermodynamics and thermoelastic properties. Here we investigate how these anomalies can affect the lower mant…
Evolutionary optimization of PAW data-sets for accurate high pressure simulations
Kanchan Sarkar, Mehmet Topsakal, N. A. W. Holzwarth +1
We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-pla…
A New Line Defect in NdTiO3 Perovskite
Jong Seok Jeong, Mehmet Topsakal, Peng Xu +3
Perovskite oxides form an eclectic class of materials owing to their structural flexibility in accommodating cations of different sizes and valences. They host well known point and…
Spin crossover in (Mg,Fe)(Si,Fe)O bridgmanite: effects of disorder, iron concentration, and temperature
Gaurav Shukla, Renata M. Wentzcovitch
The spin crossover of iron in Fe-bearing bridgmanite, the most abundant mineral of the Earth's lower mantle, is by now a well-established phenomenon, though several aspects…
Thermoelasticity of Fe- and Al-bearing bridgmanite
Gaurav Shukla, Matteo Cococcioni, Renata M. Wentzcovitch
We report \textit{ab initio} (LDA + U) calculations of thermoelastic properties of ferric iron (Fe)- and aluminum (Al)-bearing bridgmanite (MgSiO perovskite), the…