123 citations · 345 across the 9 of their papers we have counts for
9 papers
Exploration of all-3d Heusler alloys for permanent magnets: an ab initio based high-throughput study
Madhura Marathe, Heike C. Herper
Heusler alloys have attracted interest in various fields of functional materials since their properties can quite easily be tuned by composition. Here, we have investigated the rel…
Impact of domains on the orthorhombic-tetragonal transition of BaTiO: an ab initio study
Anna Grünebohm, Madhura Marathe
We investigate the multi-domain structures in the tetragonal and orthorhombic phases of BaTiO and the impact of the presence of domain walls on the intermediary phase transitio…
The impact of hysteresis on the electrocaloric effect at first-order phase transitions
Madhura Marathe, Claude Ederer, Anna Grünebohm
We study the impact of thermal hysteresis at the first-order structural/ferroelectric phase transitions on the electrocaloric response in bulk BaTiO by performing molecular dyn…
The electrocaloric effect in BaTiO at all three ferroelectric transitions: anisotropy and inverse caloric effects
Madhura Marathe, Damian Renggli, Mehmet Sanlialp +5
We study the electrocaloric (EC) effect in bulk BaTiO (BTO) using molecular dynamics simulations of a first principles-based effective Hamiltonian, combined with direct measure…
Tuning the caloric response of BaTiO by tensile epitaxial strain
Anna Grünebohm, Madhura Marathe, Claude Ederer
We investigate the effect of epitaxial strain on the electrocaloric effect (ECE) in BaTiO by means of ab initio based molecular dynamics simulations. We show that tensile strai…
Ab initio phase diagram of BaTiO under epitaxial strain revisited
Anna Grünebohm, Madhura Marathe, Claude Ederer
We revisit the phase diagram of BaTiO under biaxial strain using a first principles-based effective Hamiltonian approach. We show that, in addition to the tetragonal (), qua…