First Principles Investigation of Multiferroism in Perovskite Manganites

1999 ◽  
Vol 574 ◽  
Author(s):  
Nicola A. Hill ◽  
Karin M. Rabe
Keyword(s):  
First Principles ◽  
Perovskite Structure ◽  
Simultaneous Occurrence ◽  
Perovskite Manganites ◽  
First Principles Calculations

AbstractWe present results of first principles calculations which indicate the simultaneous occurrence of ferromagnetism and ferroelectricity in perovskite structure bismuth manganite, BiMnO3.

A comparative study based on the first principles calculations of ATiO3 (A = Ba, Ca, Pb and Sr) perovskite structure

2016 ◽  
Vol 90 (10) ◽  
pp. 1105-1113 ◽  
Author(s):  
M. Kamruzzaman ◽  
M. A. Helal ◽  
I. E. Ara ◽  
A. K. M. Farid Ul Islam ◽  
M. M. Rahaman
Keyword(s):  
Comparative Study ◽  
First Principles ◽  
Perovskite Structure ◽  
First Principles Calculations

First Principles Calculations of Magnetic Properties of LaMnO3 and La2/3 Al1/3 MnO3 Perovskite Manganites

2015 ◽  
Vol 754-755 ◽  
pp. 766-769
Author(s):  
A. Chik ◽  
S. Saad ◽  
F. Che Pa ◽  
C.K. Yeoh ◽  
R.M. Zaki
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Moments ◽  
Perovskite Manganites ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation

The magnetic properties of the perovskite manganites LaMnO3(LMO) and La2/3Al1/3MnO3(LAMO) was presented. The calculations were made within density functional theory and generalized-gradient approximation (GGA) exchange correlations energy. It was found that LAMO exhibit magnetic properties and stabilizes in antiferromagnetic structure. However cell magnetization and magnetic moments reduce with inclusion of Al dopant.

scholarly journals First-principles calculations of electronic structure and optical and elastic properties of the novel ABX3-type LaWN3 perovskite structure

RSC Advances ◽  
2020 ◽  
Vol 10 (29) ◽  
pp. 17317-17326
Author(s):  
Xing Liu ◽  
Jia Fu ◽  
Guangming Chen
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
Perovskite Structure ◽  
First Principles Calculation ◽  
The Novel ◽  
First Principles Calculations ◽  
Material Genome Initiative

Using first-principles calculation, the stable R3c LaWN3 as a new ABX3-type advanced perovskite structure is designed in the plan of the material genome initiative (MGI), which helps to widen the nowadays nitride perovskite material's application.

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.

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

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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