Insight into the effect of high pressure on multiferroic properties of TmNiO3

Investigation of thermal control in phase-changing ABO3 perovskites via first-principles predictions: general mechanism of emittance

“…9(a) shows the bandgaps of ANiO 3 (O- Pnma ) (A = Eu, Gd, Tb, Dy, Yb, La, Tm, Nd, Sm), EuBO 3 (O- Pbnm ) (B = Zr, Hf), EuTiO 3 (C- Pm 3̄ m ), DNbO 3 (O- Pnma ) (D = Ag, Ba, Ca, Sr, Eu, K, Na), SrTM 1 O 3 (C- Pm 3̄ m ) (TM 1 = Hf, Zr, Ti), KTaO 3 (C- Pm 3̄ m ), LaTM 2 O 3 (O- Pnma ) (TM 2 = Al, Sc, Fe, Cr, Ti, Ga, Co), SrTcO 3 (O- Pnma ), NaOsO 3 (O- Pbca ), MSnO 3 (R- R 3 c ) (M = Hg, Mg, Zn, Fe, Mn), NiSnO 3 (C- Pm 3̄ m ), SrNiO 3 (C- Pm 3̄ m ), BaSnO 3 (C- Pm 3̄ m ), CaSnO 3 (O- Pnma ), CoSnO 3 (O- Pnma ), TiSnO 3 (T- I 4/ mcm ), MnTiO 3 (R- R 3 c ), PbTiO 3 (T- I 4/ mcm ), CaZrO 3 (O- Pnma ), and BaFeO 3 (C- Pm 3̄ m ). As can be seen, there is good agreement in the bandgaps between our calculations and the experimental data and other reported HSE06 and G 0 W 0 data, 31–52 which demonstrates the accuracy of our method.…”

“…13 All emittance spectra were obtained from the relationship: ε ( ω ) = 1 − R ( ω ), where R ( ω ) is the reflectivity spectrum. The reflectivity spectrum R ( ω ) is derived from Fresnel's formula 33 for normal incidence assuming an orientation of the crystal surface parallel to the optical axis using the relationship as follows 54 All the calculations were performed based on DFT. The self-consistent quasiparticle G 0 W 0 approach was applied to achieve more accurate predictions of optical absorption spectra 55 due to the underprediction of the bandgap by DFT.…”

“…13 All emittance spectra were obtained from the relationship: e(o) = 1 À R(o), where R(o) is the reflectivity spectrum. The reflectivity spectrum R(o) is derived from Fresnel's formula 33 for normal incidence assuming an orientation of the crystal surface parallel to the optical axis using the relationship as follows 54…”

Raman spectroscopic evidence for multiferroicity in rare earth nickelate single crystals

“…Theoretically it has been predicted that the combination of breathing distortion and non-centrosymmetric magnetic order can induce a breaking of the inversion symmetry also in the crystal lattice and thus induce an electric dipole, making them type-II multiferroics. [36][37][38][39][40][41][42][43][44][45].…”