Related papers: Strain induced Jahn-Teller distortions in BaFeO3 :…
The dependencies on strain and oxygen vacancies of the ferroelectric polarization and the weak ferromagnetic magnetization in the multiferroic material bismuth ferrite, BiFeO_3, are investigated using first principles density functional…
Epitaxial strain has emerged as a powerful tool to tune magnetic and ferroelectric properties in functional materials such as in multiferroic perovskite oxides. Here, we use first-principles calculations to explore the evolution of magnetic…
Epitaxial strain is a proven route to enhancing the properties of complex oxides, however, the details of how the atomic structure accommodates strain are poorly understood due to the difficulty of measuring the oxygen positions in thin…
Exotic quantum phases, arising from a complex interplay of charge, spin, lattice and orbital degrees of freedom, are of immense interest to a wide research community. A well-known example of such an entangled behavior is the Jahn-Teller…
The crystal and magnetic structure of LaTiO3 ~ has been studied by x-ray and neutron diffraction techniques using nearly stoichiometric samples. We find a strong structural anomaly near the antiferromagnetic ordering, T$_N$=146 K. In…
A C$_3$-symmetric crystal-field potential in the Fe(II)Fe(III) bimetallic oxalates splits the L=2 Fe(II) multiplet into two doublets and a singlet. In compounds that exhibit magnetic compensation, one of the doublets was predicted to lie…
Strain-regulated ferroelectric (FE) materials have long attracted significant attention due to their diverse applications. While soft-phonon theory and the (pseudo) Jahn-Teller effect have achieved considerable success in providing…
Epitaxial strain offers an effective route to tune the physical parameters in transition metal oxides. So far, most studies have focused on the effects of strain on the bandwidths and crystal field splitting, but recent experimental and…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
The effects of uniaxial strain on the structural, orbital, optical, and magnetic properties of LaMnO_3 are calculated using a general elastic energy expression, along with a tight-binding parameterization of the band theory. Tensile…
The high-pressure behaviour of Na$_2$CuF$_4$ is explored by powder neutron diffraction and density functional theory (DFT) calculations. A first-order phase transition is observed to take place between 2.4 - 2.9 GPa, involving a…
There is considerable evidence for some form of charge ordering on the hole-doped stripes in the cuprates, mainly associated with the low-temperature tetragonal phase, but with some evidence for either charge density waves or a flux phase,…
Accurate predictions of the properties of transition metal oxides using density functional theory (DFT) calculations are essential for the computational design of energy materials. In this work, we investigate the anomalous reversal of the…
LaMnO$_3$ is considered as a prototypical Jahn-Teller perovskite compound, exhibiting a metal to insulator transition at $T_{JT} = 750K$ related to the joint appearance of an electronic orbital ordering and a large lattice Jahn-Teller…
Strain is known to greatly influence low temperature oxygen electrocatalysis on noble metal films, leading to significant enhancements in bifunctional activity essential for fuel cells and metal-air batteries. However, its catalytic impact…
Structural softness - often characterized by unstable phonon modes and large electromechanical responses - is a hallmark of ferroelectric perovskites like BaTiO3 or Pb(Ti,Zr)O3. Whether HfO2 ferroelectrics present any such structural…
By means of ab initio calculations within the density functional theory (DFT) electronic and magnetic properties of BaTiO3/LaMnO3 interface were investigated. An impact of ferroelectric overlayer thickness onto the interface properties was…
Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural…
Recently, the perovskite BiCoO$_3$ has been shown experimentally to be isostructural with PbTiO$_3$, while simultaneously the $d^6$ Co$^{3+}$ ion has a high spin ground state with $C$-type antiferromagnetic ordering. Using hybrid density…
We investigate the variation of the spontaneous ferroelectric polarization with epitaxial strain for BaTiO$_3$, PbTiO$_3$, LiNbO$_3$, and BiFeO$_3$ using first principles calculations. We find that while the strain dependence of the…