相关论文: Hybrid functional study of proper and improper mul…

The sum-over-states (SOS) polarizabilities are calculated within the approximate independent electron theories such as the Hartree-Fock approximation and density functional models using the eigenvalues and orbitals obtained from the…

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…

From the measurement of dielectric, ferroelectric, and magnetic properties we observe simultaneous ferroelectric and magnetic transitions around $\sim$600 K in orthorhombic LuFeO$_3$. We also observe suppression of the remanent polarization…

Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…

Phonon frequencies at {\Gamma},X,M,R-points of Brilloin zone in cubic phase of Ba(Ti,Zr,Hf)O3 were first time calculated by frozen phonon method using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The…

The controversy regarding the ferroelectric behavior of hexagonal InMnO$_3$ is resolved by using a combination of x-ray diffraction (XRD), piezoresponse force microscopy (PFM), second harmonic generation (SHG), and density functional theory…

Multiferroic perovskites that exhibit room temperature magnetization and polarization have immense potential in the next generation of magneto-electric and spintronic memory devices. In this work, the magnetic and ferroelectric properties…

The unique features of ultrafast spin dynamics and the absence of macroscopic magnetization in antiferromagnetic (AFM) materials provide a distinct route towards high-speed magnetic storage devices with low energy consumption and high…

We have performed a systematic study of the electronic structures of BiMeO3 (Me = Sc, Cr, Mn, Fe, Co, Ni) series by soft X-ray emission (XES) and absorption (XAS) spectroscopy. The band gap values were estimated for all compounds in the…

Unrestricted DFT methods are typically expected to describe the homolytic dissociation of nonpolar single bonds in neutral species with qualitative accuracy, due to the lack of significant delocalization error. We however find that many…

With a combined ab initio density functional and model Hamiltonian approach we establish that in the recently discovered multiferroic phase of the manganite Sr$_{1/2}$Ba$_{1/2}$MnO$_{3}$ the polar distortion of Mn and O ions is stabilized…

In this work, we have designed obtained a novel multiferroic nanocomposite using the high-pressure torsion (HPT) method. The crystal structure, phase composition, morphology, ferromagnetic (FM) and ferroelectric (FE) properties of the…

The presence of a switchable spontaneous electric polarization makes ferroelectrics ideal candidates for the use in many applications such as memory and sensors devices. Since known ferroelectrics are rather limited, finding new…

Magnetoelectric coupling in insulating multiferroic materials is invaluable for both fundamental research and multifunctional device applications. However, material realization remains a significant challenge. We employ first-principles…

The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation…

We present the microscopic theory of improper multiferroicity in BiMnO3, which can be summarized as follows: (1) the ferroelectric polarization is driven by the hidden antiferromagnetic order in the otherwise centrosymmetric C2/c structure;…

This work addresses the effect of substituting Mn$^{3+}$ by Fe$^{3+}$ at the octahedral site of TbMnO$_3$ on the magnetic phase sequence, ferroelectric and magnetoelectric properties, keeping the Fe$^{3+}$ concentration below 5%. The…

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…

Antiferroelectrics are emerging as advanced functional materials and are fertile ground for unusual electric effects. For example, they enhance the recoverable energy density in energy storage applications and give rise to large…

Orthorhombic HoMnO3 is a multiferroic in which Mn antiferromagnetic order induces ferroelectricity. A second transition occurs within the multiferroic phase, in which a strong enhancement of the ferroelectric polarization occurs…