Related papers: Hybrid functional study of proper and improper mul…
The question of how ferroelectric polarization is coupled to magnetism in magnetoelectric multiferroics, in which both types of order are simultaneously present, is of considerable scientific and practical interest. A recent Letter…
The polycrystalline Bi1-xHoxFeO3 (x=0, 0.05, 0.1) compounds were synthesized by conventional solid-state route. Rietveld refinement reveals that all the compounds were stabilized in rhombohedral structure with R3c (IUCr No. 161) space…
Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly…
We investigate the ferrimagnetism and ferroelectricity of bulk NiFe$_2$O$_4$ with tetragonal $P4_122$ ~symmetry by means of density functional calculations using generalized gradient approximation + Hubbard $U$ approach. Special attention…
The low energy band structure near the band gap determines the electrical performance of thermoelectric materials. Here, by using the hybrid-density functional theory (hybrid-DFT) calculations, we calculate the low energy band structure of…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
The antipolar $Pbcn$ phase of HfO$_2$ has been suggested to play an important role in the phase transition and polarization switching mechanisms in ferroelectric hafnia. In this study, we perform a comprehensive benchmark of density…
We present an implementation of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional within the full-potential linearized augmented-plane-wave (FLAPW) method. Pivotal to the HSE functional is the screened electron-electron interaction, which…
Measurements of the structure of hexagonal RMnO3 (R=rare earths (Ho) and Y) for temperatures significantly above the ferroelectric transition temperature (TFE) were conducted to determine the nature of the transition. The local and long…
Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. However, the formal relationship between multiple solutions…
First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic BiFeO$_3$. Such parameters include the symmetric exchange (SE) couplings…
CuFeO_2 is one of the multiferroic materials and is the first case that the electric polarization is not explained by the magnetostriction model or the spin-current model. We have studied this material using soft x-ray resonant diffraction…
In this letter, we report the structural, electronic and ferroelectric properties of the layered mixed-valent transition-metal compound, Sr$_{4}$Fe$_{6}$O$_{12}$ (SFO). We demonstrate how SFO undergoes a phase transition from a…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
Multiferroic materials provide robust and efficient routes for the control of magnetism by electric fields, which has been diligently sought after for a long time. The two-dimensional (2D) vdW multiferroics is a more exciting endeavour. To…
Electronic properties of spin polarized antiferromagnetic ACrO3 (A = La, Y) are explored with Hubbard Model using Density Functional Theory (DFT). These two isostructural systems are investigated using the different Hubbard energy and…
We have studied the structural phase transition of multiferroic YMnO$_3$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic…
Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many materials properties including electrical transport, optical…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…