First-principles screening of novel ferroelectric MXene phases with a large piezoelectric response and unusual auxeticity

Lei Zhang; Cheng Tang; Chunmei Zhang; Aijun Du

doi:10.1039/d0nr06609e

First-principles screening of novel ferroelectric MXene phases with a large piezoelectric response and unusual auxeticity

Nanoscale ◽

10.1039/d0nr06609e ◽

2020 ◽

Vol 12 (41) ◽

pp. 21291-21298

Author(s):

Lei Zhang ◽

Cheng Tang ◽

Chunmei Zhang ◽

Aijun Du

Keyword(s):

Surface Functionalization ◽

First Principles ◽

Piezoelectric Response ◽

Out Of Plane

Three novel ferroelectric MXene phases with out-of-plane and in-plane ferroelectricity, piezoelectricity, and auxeticity are highlighted that can be achieved by surface functionalization.

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Intrinsic piezoelectric ferromagnetism with large out-of-plane piezoelectric response in Janus monolayer CrB r 1.5 I 1.5

Journal of Applied Physics ◽

10.1063/5.0055014 ◽

2021 ◽

Vol 129 (21) ◽

pp. 214301

Author(s):

San-Dong Guo ◽

Xiao-Shu Guo ◽

Xiu-Xia Cai ◽

Wen-Qi Mu ◽

Wen-Cai Ren

Keyword(s):

Piezoelectric Response ◽

Out Of Plane

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Dielectric response of BaZrO3/BaTiO3 superlattice

Journal of Advanced Dielectrics ◽

10.1142/s2010135x16500156 ◽

2016 ◽

Vol 06 (02) ◽

pp. 1650015 ◽

Cited By ~ 1

Author(s):

D. Wang ◽

Z. Jiang

Keyword(s):

Molecular Dynamic ◽

First Principles ◽

Dielectric Response ◽

Dynamic Approach ◽

Chemical Ordering ◽

Out Of Plane

We use the first-principles-based molecular dynamic approach to simulate dipolar dynamics of BaZrO3/BaTiO3 superlattice, and obtain its dielectric response. The dielectric response is decomposed into its compositional, as well as the in-plane and out-of-plane parts, which are then discussed in the context of chemical ordering of Zr/Ti ions. We reveal that, while the in-plane dielectric response of BaZrO3/BaTiO3 superlattice also shows dispersion over probing frequency, it shall not be categorized as relaxor.

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Large out-of-plane piezoelectric response of wurtzite InN under biaxial strain

Modelling and Simulation in Materials Science and Engineering ◽

10.1088/1361-651x/ac13cc ◽

2021 ◽

Author(s):

Ouahiba Ouahiba Namir ◽

Joseph Kioseoglou ◽

Philomela Komninou ◽

Theodoros Karakostas ◽

Imad Belabbas

Keyword(s):

Piezoelectric Response ◽

Biaxial Strain ◽

Out Of Plane

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First-Principles Predictions of Out-of-Plane Group IV and V Dimers as High-Symmetry, High-Spin Defects in Hexagonal Boron Nitride

ACS Applied Materials & Interfaces ◽

10.1021/acsami.1c16988 ◽

2021 ◽

Author(s):

Jooyong Bhang ◽

He Ma ◽

Donggyu Yim ◽

Giulia Galli ◽

Hosung Seo

Keyword(s):

Boron Nitride ◽

High Spin ◽

First Principles ◽

Hexagonal Boron Nitride ◽

Group Iv ◽

High Symmetry ◽

Out Of Plane ◽

Plane Group

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Spectroscopic evaluation of out-of-plane surface vibration bands from surface functionalization of graphite oxide by fluorination

Carbon ◽

10.1016/j.carbon.2014.05.062 ◽

2014 ◽

Vol 77 ◽

pp. 577-591 ◽

Cited By ~ 6

Author(s):

Muge Acik ◽

Sriram Yagneswaran ◽

Weina Peng ◽

Geunsik Lee ◽

Benjamin R. Lund ◽

...

Keyword(s):

Surface Functionalization ◽

Graphite Oxide ◽

Plane Surface ◽

Surface Vibration ◽

Out Of Plane

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Magnetism of elemental two-dimensional metals

Journal of Materials Chemistry C ◽

10.1039/d1tc00438g ◽

2021 ◽

Vol 9 (13) ◽

pp. 4554-4561

Author(s):

Yinti Ren ◽

Liang Hu ◽

Yangfan Shao ◽

Yijian Hu ◽

Li Huang ◽

...

Keyword(s):

Magnetic Properties ◽

Coordination Number ◽

First Principles ◽

Energy Band ◽

Two Dimensional ◽

First Principles Calculations ◽

Out Of Plane ◽

D Orbitals

The magnetic properties of 45 2D metals are explored using first-principles calculations. Of the 45 2D metals, 18 are found to be magnetic due to a coordination number decrease and the energy band narrowing of the out-of-plane d orbitals.

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First‐Principles Optimization of Out‐of‐Plane Charge Transport in Dion–Jacobson CsPbI 3 Perovskites with π‐Conjugated Aromatic Spacers

Advanced Functional Materials ◽

10.1002/adfm.202102330 ◽

2021 ◽

pp. 2102330

Author(s):

Zhi Fang ◽

Xinmei Hou ◽

Yapeng Zheng ◽

Zuobao Yang ◽

Kuo‐Chih Chou ◽

...

Keyword(s):

Charge Transport ◽

First Principles ◽

Out Of Plane

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Temperature-dependent dielectric and piezoelectric response of ferroelectrics from first principles

10.1063/1.56281 ◽

1998 ◽

Cited By ~ 4

Author(s):

K. M. Rabe ◽

E. Cockayne

Keyword(s):

First Principles ◽

Piezoelectric Response ◽

Temperature Dependent

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First-principles study of the lattice dynamics, dielectric and piezoelectric response in BaTiO3/SrTiO3 (1：1) superlattice

Acta Physica Sinica ◽

10.7498/aps.63.126301 ◽

2014 ◽

Vol 63 (12) ◽

pp. 126301

Author(s):

Wang Jiang-Duo ◽

Dai Jian-Qing ◽

Song Yu-Min ◽

Zhang Hu ◽

Niu Zhi-Hui

Keyword(s):

First Principles ◽

Lattice Dynamics ◽

Piezoelectric Response ◽

First Principles Study

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Highly spin-polarized electronic structure and magnetic properties of Mn2.25Co0.75Al1−xGex Heusler alloys: first-principles calculations

RSC Advances ◽

10.1039/d0ra03413d ◽

2020 ◽

Vol 10 (38) ◽

pp. 22556-22569

Author(s):

Yue Wang ◽

Liying Wang ◽

Wenbo Mi

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Lattice Deformation ◽

First Principles Calculations ◽

Easy Magnetization ◽

Magnetization Direction ◽

Spin Polarized ◽

Out Of Plane ◽

Plane Direction ◽

Easy Magnetization Direction

The complete spin polarizations of Mn2.25Co0.75Al1−xGex are proved to be robust against stoichiometric defect and lattice deformation, whose easy magnetization direction can be manipulated from in-plane direction to out-of-plane one under uniaxial strain.

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