First-principles calculations of elastic and piezoelectric constants and spontaneous polarization in Cd-IV-N2 compounds

2018 ◽  
Vol 124 (5) ◽  
pp. 055705 ◽  
Author(s):  
Sai Lyu ◽  
Walter R. L. Lambrecht
Keyword(s):  
Spontaneous Polarization ◽  
First Principles ◽  
First Principles Calculations ◽  
Piezoelectric Constants

First-principles calculations of spontaneous polarization in ScAlN

2021 ◽  
Vol 130 (2) ◽  
pp. 024104
Author(s):  
Koga Furuta ◽  
Kenji Hirata ◽  
Sri Ayu Anggraini ◽  
Morito Akiyama ◽  
Masato Uehara ◽  
...  
Keyword(s):  
Spontaneous Polarization ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Effect of Defects on Spontaneous Polarization in Pure and Doped LiNbO3: First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 12 (1) ◽  
pp. 100 ◽  
Author(s):  
Weiwei Wang ◽  
Dahuai Zheng ◽  
Mengyuan Hu ◽  
Shahzad Saeed ◽  
Hongde Liu ◽  
...  
Keyword(s):  
Spontaneous Polarization ◽  
First Principles ◽  
Density Functional ◽  
Lattice Distortion ◽  
Stable Structure ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Specific Configuration ◽  
The Relationship

Numerous studies have indicated that intrinsic defects in lithium niobate (LN) dominate its physical properties. In an Nb-rich environment, the structure that consists of a niobium anti-site with four lithium vacancies is considered the most stable structure. Based on the density functional theory (DFT), the specific configuration of the four lithium vacancies of LN were explored. The results indicated the most stable structure consisted of two lithium vacancies as the first neighbors and the other two as the second nearest neighbors of Nb anti-site in pure LN, and a similar stable structure was found in the doped LN. We found that the defects dipole moment has no direct contribution to the crystal polarization. Spontaneous polarization is more likely due to the lattice distortion of the crystal. This was verified in the defects structure of Mg2+, Sc3+, and Zr4+ doped LN. The conclusion provides a new understanding about the relationship between defect clusters and crystal polarization.

First-principles calculations of spontaneous polarization for TTF-QBrCl3

2012 ◽  
Vol 249 (5) ◽  
pp. 1008-1011 ◽  
Author(s):  
Shoji Ishibashi ◽  
Sachio Horiuchi ◽  
Reiji Kumai ◽  
Kiyoyuki Terakura
Keyword(s):  
Spontaneous Polarization ◽  
First Principles ◽  
First Principles Calculations

Possible Ferroelectricity in SnTiO3 by First-Principles Calculations

2002 ◽  
Vol 748 ◽  
Author(s):  
Yoshinori Konishi ◽  
Michio Ohsawa ◽  
Yoshiyuki Yonezawa ◽  
Yoshiya Tanimura ◽  
Toyohiro Chikyow ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spontaneous Polarization ◽  
First Principles ◽  
Local Density Approximation ◽  
Lattice Structure ◽  
Local Density ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Minimum Total Energy ◽  
The Moment

ABSTRACTThe prospect of lattice structure and ferroelectricity of SnTiO3 have been studied by first-principles calculations within local density approximation. The results showed that the SnTiO3 has the minimum total energy within almost tetragonal perovskite structure of a=b=3.80 Å, c=4.09 Å. The calculated electronic structure of SnTiO3 resembles that of PbTiO3 because the Ti 3d states, Sn 5s and 5p states hybridize with the O 2p orbitals. The moment of spontaneous polarization of SnTiO3 was estimated as 73 μ C/cm2, which is as large as that of PbTiO3.

scholarly journals Strong enhancement of piezoelectric constants in ScxAl1−xN: First-principles calculations

AIP Advances ◽  
2016 ◽  
Vol 6 (6) ◽  
pp. 065006 ◽  
Author(s):  
Hiroyoshi Momida ◽  
Akihiko Teshigahara ◽  
Tamio Oguchi
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Strong Enhancement ◽  
Piezoelectric Constants

Origin of enhanced piezoelectric constants of MgNbAlN studied by first-principles calculations

2017 ◽  
Vol 56 (5) ◽  
pp. 058004 ◽  
Author(s):  
Katsunori Tagami ◽  
Junichiro Koga ◽  
Yoshiro Nohara ◽  
Mamoru Usami
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Piezoelectric Constants

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

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

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

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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