123 citations · 494 across the 24 of their papers we have counts for
23 papers · 1 filter
Synthetic control over marcasite-pyrite polymorph formation in the Fe1-xCoxSe2 series
Luqman Mustafa, Susanne Kunzmann, Martin Kostka +7
Transition-metal dichalcogenides of the pyrite-marcasite family are model systems of crystal chemistry. A few of these show polymorphism. The theoretical ground state of CoSe2 is m…
Fully Compensated Lines in Ferrimagnets
Qais Ali, Anna Grünebohm, Halil Ibrahim Sözen +3
We generalize the classic Néel diagram and identify another type of ferrimagnetic phase that remains fully magnetically compensated below the Curie temperature, forming a continuou…
Competing phases and domain structures of ferroelectric perovskites: the benefit of epitaxial (110) growth
Lan-Tien Hsu, Takeshi Nishimatsu, Anna Grünebohm
Strain and domain engineering offer powerful routes to control phase and domain stability in ferroelectric thin films. While most studies have focused on (100)-oriented growth, the…
Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations
Sheng-Han Teng, Aris Dimou, Benjamin Udofia +3
The control of ferroelectric domain walls and their dynamics on the nanoscale becomes increasingly important for advanced nanoelectronics and novel computing schemes. One common ap…
BaTiO -- SrTiO composites: a microscopic study on paraelectric cubic inclusions
Sheng-Han Teng, Chinwendu Anabaraonye, Anna Grünebohm
Composites of ferroelectric and paraelectric perovskites have attracted a lot of attention due to their application potential in energy storage as well as novel computing and memor…
Electric field direction dependence of the electrocaloric effect in BaTiO3
Lan-Tien Hsu, Frank Wendler, Anna Grünebohm
Single-crystalline ferroelectric (FE) perovskites show a large electrocaloric effect at electric field-induced phase transitions, promising for solid-state cooling technologies. Ho…
Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb
Susanne Kunzmann, Thomas Hammerschmidt, Gabi Schierning +1
Although Niobium is a well characterized material it still shows some anomalies that are not yet understood. Therefore we revisit its metastable phases using density functional the…
Microscopic insights on field induced switching and domain wall motion in orthorhombic ferroelectrics
Ruben Khachaturyan, Yijing Yang, Sheng-Han Teng +3
Surprisingly little is known about the microscopic processes that govern ferroelectric switching in orthorhombic ferroelectrics. To study microscopic switching processes we combine…
Ab initio based study on atomic ordering in {(Ba, Sr)}TiO
Aris Dimou, Ankita Biswas, Anna Gruenebohm
\ We combine density functional theory and molecular dynamics simulations to investigate the impact of Sr concentration and atomic ordering on the structural and ferroelectric prop…
Pinning of domain walls by strontium layer in BaTiO3 perovskite: an atomic-scale study
Aris Dimou, Pierre Hirel, Anna Grünebohm
We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO. Based on nudged elastic b…
Thermal stability of nano-scale ferroelectric domains by molecular dynamics modeling
Arne J. Klomp, Ruben Khachaturyan, Theophilus Wallis +2
Ultra-dense domain walls are increasingly important for many devices but their microscopic properties are so far not fully understood. Here we use molecular dynamic simulations to…
Domain Wall Acceleration by Ultrafast Field Application: An Ab Initio-Based Molecular Dynamics Study
Ruben Khachaturyan, Aris Dimou, Anna Grünebohm
Optimizing ferroelectrics for contemporary high-frequency applications asks for the fundamental understanding of ferroelectric switching and domain wall (DW) motion in ultrafast fi…
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…
Multi-step stochastic mechanism of polarization reversal in rhombohedral ferroelectrics
Yuri A. Genenko, Ruben Khachaturyan, Ivan S. Vorotiahin +4
A stochastic model for the field-driven polarization reversal in rhombohedral ferroelectrics is developed, providing a description of their temporal electromechanical response. App…
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…
Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO with a Semi-Empirical Effective Hamiltonian
Takeshi Nishimatsu, Anna Gruenebohm, Umesh V. Waghmare +1
We present a semi-empirical effective Hamiltonian to capture effects of disorder associated with Ba and Sr cations occupying sites in (BaSr)TiO on its ferroel…
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…
First principles-based calculation of the electrocaloric effect in BaTiO: comparison between direct and indirect methods
Madhura Marathe, Anna Grünebohm, Takeshi Nishimatsu +2
We use molecular dynamics simulations for a first principles-based effective Hamiltonian to calculate two important quantities characterizing the electrocaloric effect in BaTiO…
Influence of defects on ferroelectric and electrocaloric properties of BaTiO
Anna Grünebohm, Takeshi Nishimatsu
We report modifications of the ferroelectric and electrocaloric properties of BaTiO by defects. For this purpose, we have combined \textit{ab initio}-based molecular dynamics s…
First principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO
A. Grünebohm, C. Ederer, P. Entel
We use first principles density functional theory to investigate the softening of polar phonon modes in rutile TiO under tensile (110)-oriented strain. We show that the system…
Ab initio study of the interface properties of Fe/GaAs(110)
A. Grünebohm, H. C. Herper, P. Entel
We have investigated the initial growth of Fe on GaAs(110) by means of density functional theory. In contrast to the conventionally used (001)-surface the (110)-surface does not re…