Magnetic and Ferroelectric Properties of BiCrO
                    3
                    from First-Principles Calculations

0.995(Bi1/2Na1/2)TiO3-0.005Bi(B’,B”)O3 solid-solution ceramics (B’,B” denote Zn, Mg, Ni, Ti, Nb) were fabricated and their ferroelectric properties were investigated. Based on the structural characteristics of Bi(B’,B”)O3 analyzed by first-principles calculations, a materials design for obtaining a large piezoelectric strain is proposed: an index Z= Ps∙(ε33*∙s33)1/2, where Ps is spontaneous polarization, ε33* is relative permittivity and s33 is elastic compliance. A positive correlation was observed between Z and effective piezoelectric constant d33* observed for strain measurements.

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First-principles calculations of ferroelectric properties in AA′BB′O6 double perovskites with different types of cation ordering

physica status solidi (b) ◽

10.1002/pssb.201349084 ◽

2013 ◽

Vol 250 (9) ◽

pp. 1888-1897 ◽

Cited By ~ 8

Author(s):

N. G. Zamkova ◽

V. S. Zhandun ◽

V. I. Zinenko

Keyword(s):

First Principles ◽

Ferroelectric Properties ◽

Cation Ordering ◽

Double Perovskites ◽

First Principles Calculations ◽

Different Types

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Modelling of the electronic and ferroelectric properties of trichloroacetamide using Monte Carlo and first-principles calculations

Journal of Materiomics ◽

10.1016/j.jmat.2016.12.005 ◽

2017 ◽

Vol 3 (2) ◽

pp. 130-134 ◽

Cited By ~ 2

Author(s):

Yaxuan Cai ◽

Shijun Luo ◽

Zhao Wang ◽

Juan Xiong ◽

Haoshuang Gu

Keyword(s):

Monte Carlo ◽

First Principles ◽

Ferroelectric Properties ◽

First Principles Calculations

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Structural, electronic and ferroelectric properties of Zn93.75M6.25O (M = Sr, Ba): first-principles calculations

Scripta Materialia ◽

10.1016/j.scriptamat.2020.05.056 ◽

2020 ◽

Vol 187 ◽

pp. 8-12

Author(s):

H´Linh Hmŏk ◽

E. Martínez-Aguilar ◽

J. Ribas-Ariño ◽

J.M. Siqueiros Beltrones

Keyword(s):

First Principles ◽

Ferroelectric Properties ◽

First Principles Calculations

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Mechanism of ferroelectric properties of (BaCa)(ZrTi)O3 from first-principles calculations

Ceramics International ◽

10.1016/j.ceramint.2018.02.197 ◽

2018 ◽

Vol 44 (8) ◽

pp. 9684-9688 ◽

Cited By ~ 2

Author(s):

Bingcheng Luo ◽

Xiaohui Wang ◽

Enke Tian ◽

Hongzhou Song ◽

Haimo Qu ◽

...

Keyword(s):

First Principles ◽

Ferroelectric Properties ◽

First Principles Calculations

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Ferroelectric properties of BaTiO3-BiScO3 weakly coupled relaxor energy-storage ceramics from first-principles calculations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2021.158933 ◽

2021 ◽

Vol 866 ◽

pp. 158933

Author(s):

Longwen Wu ◽

Bingcheng Luo ◽

Enke Tian

Keyword(s):

Energy Storage ◽

First Principles ◽

Ferroelectric Properties ◽

First Principles Calculations ◽

Weakly Coupled

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Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

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To Bend or Not to Bend, the Dilemma of Multiple Bonds

10.26434/chemrxiv.8066747.v1 ◽

2019 ◽

Author(s):

Michele Pizzocchero ◽

Matteo Bonfanti ◽

Rocco Martinazzo

Keyword(s):

First Principles ◽

2D Materials ◽

Main Group ◽

First Principles Calculations ◽

Group 14 ◽

Multiple Bonds ◽

Main Group Elements ◽

Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

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Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

10.26434/chemrxiv.8052218.v3 ◽

2019 ◽

Author(s):

Henrik Pedersen ◽

Björn Alling ◽

Hans Högberg ◽

Annop Ektarawong

Keyword(s):

Thin Films ◽

Thermodynamic Stability ◽

First Principles ◽

Thermal Equilibrium ◽

Density Functional ◽

Van Der Waals ◽

Chemical Vapor ◽

First Principles Calculations ◽

Functional Theory ◽

The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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