相关论文: Strain-induced isosymmetric phase transition in Bi…

The octahedral tilting and ferroelectric-like structural transition of LiOsO3 metallic perovskite [Nature Materials 12, 1024 (2013)] was examined using first-principles density-functional theory. In LiOsO3, a-a-a- octahedral titling mode is…

Implementation of antiferromagnetic compounds as active elements in spintronics has been hindered by their insensitive nature against external perturbations which causes difficulties in switching among different antiferromagnetic spin…

A new chiral phase of ferric ions in bismuth ferrite, the only material known to support multiferroic behaviour at room temperature, is inferred from extensive sets of data gathered by resonant x-ray Bragg diffraction. Values of all ferric…

Our first-principles results show that geometric frustration can be induced in thin films of multiferroic BiFeO3. We find that competing magnetic interactions occur in the so-called super-tetragonal phase of this material, which can be…

The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…

A combined experimental and computational investigation of coupling between polarization and epitaxial strain in highly polar ferroelectric PbZr_0.2Ti_0.8O_3 (PZT) thin films is reported. A comparison of the properties of relaxed…

Highly-strained BiFeO3 exhibits a "tetragonal-like, monoclinic" crystal structure found only in epitaxial films (with an out-of-plane lattice parameter exceeding the in-plane value by >20%). Previous work has shown that this phase is…

Multiferroics with the coexistence of ferroelectric and ferromagnetic orders are ideal candidates for magnetoelectric applications. Unfortunately, only very few ferroelectric-ferromagnetic multiferroics (with low magnetic critical…

Pressure-induced phase transitions of multiferroic BiFeO3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral…

Using $\textit{ab-initio}$ crystal structure prediction we study the high-pressure phase diagram of $\textit{A}BiO_3$ bismuthates ($A$=Ba, Sr, Ca) in a pressure range up to 100$~$GPa. All compounds show a transition from the low-pressure…

$\text{BiFeO}_\text{3}$ has drawn a great attention over last several decades due to its promising multiferroic character. In the ground state the bulk $\text{BiFeO}_\text{3}$ is found to be in the rhombohedral phase. However, it has been…

We use density functional theory within the generalized gradient approximation to characterize the dielectric response of rare earth oxides: (La,Sc)2 O3 bixbyite, and LaScO3 perovskite. We focus on the role of strain on the phonon…

The recent discovery of a stress-induced structural phase transition in the single-component perovskite BiFeO3 has revived interest in this lead-free ferroelectric. The coexistence of different phases may lead to large piezoelectric…

We use first-principles density functional theory calculations to investigate the dielectric response of BaZrO$_3$ perovskite. A previous study [Arkbarzadeh {\em et al.} Phys. Rev. B {\bf 72}, 205104 (2005)] reported a disagreement between…

The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…

The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…

Multiferroic bismuth ferrite Bi_2Fe_4O_9 (BFO) ceramic was synthesized by conventional solid state reaction route. X-ray diffraction and Rietveld refinement show formation of single phase ceramic with orthorhombic crystal structure (space…

The inverse spinels CoFe2O4 and NiFe2O4, which have been of particular interest over the past few years as building blocks of artificial multiferroic heterostructures and as possible spin-filter materials, are investigated by means of…

We present a first-principles study of ferroelectric domain walls (FE-DWs) in multiferroic BiFeO$_3$ (BFO), a material in which the FE order parameter coexists with anti-ferrodistortive (AFD) modes involving rotations of the O$_6$…

We use first principles density functional theory calculations to investigate the effect of biaxial strain in the low-temperature structural and ferroelectric properties of [111]-oriented SrTiO$_3$. We find that [111] biaxial strain,…