Structure–Property Relationships for Weak Ferromagnetic Perovskites

Despite several decades of active experimental and theoretical studies of rare-earth orthoferrites, the mechanism of the formation of their specific magnetic, magnetoelastic, optical, and magneto-optical properties remains a subject of discussion. This paper provides an overview of simple theoretical model approaches to quantitatively describing the structure–property relationships—in particular, the interplay between FeO6 octahedral deformations/rotations and the main magnetic and optic characteristics, such as Néel temperature, overt and hidden canting of magnetic sublattices, magnetic and magnetoelastic anisotropy, and optic and photoelastic anisotropy.

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Efficient diagnostics of the electronic and optical properties of defective ZnO nanoparticles synthesized using the sol–gel method: experimental and theoretical studies

Materials Research Express ◽

10.1088/2053-1591/aa8151 ◽

2017 ◽

Vol 4 (8) ◽

pp. 085908 ◽

Cited By ~ 7

Author(s):

Kausar Harun ◽

Muhamad Kamil Yaakob ◽

Mohamad Fariz Mohamad Taib ◽

Bouchta Sahraoui ◽

Zainal Arifin Ahmad ◽

...

Keyword(s):

Optical Properties ◽

Zno Nanoparticles ◽

Sol Gel ◽

Theoretical Studies ◽

Gel Method ◽

Electronic And Optical Properties ◽

Sol Gel Method ◽

Experimental And Theoretical Studies

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Electron Density and Its Relation with Electronic and Optical Properties in 2D Mo/W Dichalcogenides

Nanomaterials ◽

10.3390/nano10112221 ◽

2020 ◽

Vol 10 (11) ◽

pp. 2221

Author(s):

Pingping Jiang ◽

Marie-Christine Record ◽

Pascal Boulet

Keyword(s):

Optical Properties ◽

Lattice Mismatch ◽

Compressive Strain ◽

Interatomic Interaction ◽

Structure Property ◽

Electronic And Optical Properties ◽

Cubic Equation ◽

Structure Property Relationships ◽

Stacking Order ◽

Structures And Properties

Two-dimensional MX2 (M = Mo, W; X = S, Se, Te) homo- and heterostructures have attracted extensive attention in electronics and optoelectronics due to their unique structures and properties. In this work, the layer-dependent electronic and optical properties have been studied by varying layer thickness and stacking order. Based on the quantum theory of atoms in molecules, topological analyses on interatomic interactions of layered MX2 and WX2/MoX2, including bond degree (BD), bond length (BL), and bond angle (BA), have been detailed to probe structure-property relationships. Results show that M-X and X-X bonds are strengthened and weakened in layered MX2 compared to the counterparts in bulks. X-X and M-Se/Te are weakened at compressive strain while strengthened at tensile strain and are more responsive to the former than the latter. Discordant BD variation of individual parts of WX2/MoX2 accounts for exclusively distributed electrons and holes, yielding type-II band offsets. X-X BL correlates positively to binding energy (Eb), while X-X BA correlates negatively to lattice mismatch (lm). The resulting interlayer distance limitation evidences constraint-free lattice of vdW structure. Finally, the connection between microscopic interatomic interaction and macroscopic electromagnetic behavior has been quantified firstly by a cubic equation relating to weighted BD summation and static dielectric constant.

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Experimental and Theoretical Studies on the Controlled Synthesis of Alkali-Metal-Doped Rare-Earth Oxysulfide Nanocrystals

ChemPlusChem ◽

10.1002/cplu.201300092 ◽

2013 ◽

Vol 78 (6) ◽

pp. 515-521 ◽

Cited By ~ 12

Author(s):

Tao Zhang ◽

Jun Gu ◽

Yi Ding ◽

Ya-Wen Zhang ◽

Chun-Hua Yan

Keyword(s):

Rare Earth ◽

Alkali Metal ◽

Controlled Synthesis ◽

Theoretical Studies ◽

Metal Doped ◽

Experimental And Theoretical Studies ◽

Rare Earth Oxysulfide

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Optical properties of 1,2-diaryl benzimidazole derivatives – A combined experimental and theoretical studies

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.06.001 ◽

2013 ◽

Vol 115 ◽

pp. 74-78 ◽

Cited By ~ 11

Author(s):

J. Jayabharathi ◽

V. Thanikachalam ◽

K. Jayamoorthy

Keyword(s):

Optical Properties ◽

Benzimidazole Derivatives ◽

Theoretical Studies ◽

Experimental And Theoretical Studies

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Experimental and theoretical studies of the structural, electronic and optical properties of BCzVB organic material

Optik ◽

10.1016/j.ijleo.2019.01.080 ◽

2019 ◽

Vol 182 ◽

pp. 611-617 ◽

Cited By ~ 4

Author(s):

Mustafa Kurban ◽

Bayram Gündüz ◽

Fahrettin Göktaş

Keyword(s):

Optical Properties ◽

Organic Material ◽

Theoretical Studies ◽

Electronic And Optical Properties ◽

Experimental And Theoretical Studies

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Recent Developments in Thermodynamic Theory of Ferroelectric Thin Films

MRS Proceedings ◽

10.1557/proc-0902-t08-05 ◽

2005 ◽

Vol 902 ◽

Author(s):

Nikolay Pertsev

Keyword(s):

Thermodynamic Formalism ◽

Film Plane ◽

Epitaxial Films ◽

Thermodynamic Theory ◽

Theoretical Studies ◽

Structure Property ◽

Ferroelectric Films ◽

Structure Property Relationships ◽

Recent Developments ◽

Further Development

AbstractThe nonlinear thermodynamic theory of epitaxial ferroelectric films has predicted several important strain-induced phenomena, which have been already observed experimentally. This justifies further development of this theory aiming at the better understanding of the structure/property relationships in thin-film ferroelectrics. To that end, a number of new theoretical studies have been performed recently. First, the thermodynamic formalism has been extended to epitaxial films grown on dissimilar substrates inducing anisotropic strains and a shear deformation in the film plane. Second, the polarization states and dielectric properties were calculated for polydomain Pb(Zr1-xTix)O3 films deposited on cubic substrates. Third, the effect of depolarizing field on the physical properties of strained single-domain films sandwiched between continuous electrodes was described. The results of these studies will be discussed in this paper.

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