scholarly journals First-principles calculations of oxygen interstitials in corundum: a site symmetry approach

2017 ◽  
Vol 19 (37) ◽  
pp. 25245-25251 ◽  
Author(s):  
Robert A. Evarestov ◽  
Alexander Platonenko ◽  
Denis Gryaznov ◽  
Yuri F. Zhukovskii ◽  
Eugene A. Kotomin
Keyword(s):  
First Principles ◽  
Symmetry Analysis ◽  
Crystalline Lattice ◽  
Site Symmetry ◽  
First Principles Calculations ◽  
Symmetry Approach ◽  
Spatial Configurations ◽  
A Site

Site symmetry analysis allows one to define four possible spatial configurations for inserting O atoms into the α-Al2O3 crystalline lattice.

scholarly journals Two-dimensional Weyl points and nodal lines in pentagonal materials and their optical response

Nanoscale ◽  
2021 ◽  
Author(s):  
Sergio Bravo ◽  
M. Pacheco ◽  
V. Nuñez ◽  
J. D. Correa ◽  
Leonor Chico
Keyword(s):  
First Principles ◽  
Optical Response ◽  
Symmetry Analysis ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Nodal Lines

A symmetry analysis combined with first-principles calculations of two-dimensional pentagonal materials (PdSeTe, PdSeS, InP5 and GeBi2) based on the Cairo tiling reveal nontrivial spin textures, nodal lines and Weyl points.

scholarly journals The ferroelectric polarization of Y2CoMnO6aligns along the b-axis: the first-principles calculations

2015 ◽  
Vol 17 (32) ◽  
pp. 20961-20970 ◽  
Author(s):  
C. Y. Ma ◽  
S. Dong ◽  
P. X. Zhou ◽  
Z. Z. Du ◽  
M. F. Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Double Perovskite ◽  
Symmetry Analysis ◽  
Ferroelectric Polarization ◽  
First Principles Calculations

Symmetry analysis and first-principles calculations reveal the magnetism-driven ferroelectric polarization of double perovskite Y2CoMnO6.

Manipulation of cation combinations and configurations of halide double perovskites for solar cell absorbers

2018 ◽  
Vol 6 (4) ◽  
pp. 1809-1815 ◽  
Author(s):  
Peng Zhang ◽  
Jingxiu Yang ◽  
Su-Huai Wei
Keyword(s):  
Solar Cell ◽  
Electronic Properties ◽  
Metal Cation ◽  
First Principles ◽  
High Efficiency ◽  
Double Perovskite ◽  
Symmetry Analysis ◽  
Double Perovskites ◽  
First Principles Calculations ◽  
Atomic Orbitals

The overall electronic properties of double perovskite A2B+B3+X6 (A = Cs, B+/B3+ = metal cation, and X = halogen anion) as function of atomic orbitals and site occupation of the B+ and B3+ cations are studied by using first-principles calculations and symmetry analysis for high efficiency solar cell absorbers.

Magnetic domain-wall induced ferroelectric polarization in rare-earth orthoferrites AFeO3 (A = Lu, Y, Gd): first-principles calculations

2019 ◽  
Vol 7 (32) ◽  
pp. 10059-10065 ◽  
Author(s):  
Wenxuan Wang ◽  
Wei Sun ◽  
Guangbiao Zhang ◽  
Zhenxiang Cheng ◽  
Yuanxu Wang
Keyword(s):  
Rare Earth ◽  
First Principles ◽  
Ionic Radius ◽  
Domain Walls ◽  
Magnetic Domain ◽  
Ferroelectric Polarization ◽  
First Principles Calculations ◽  
Magnetic Domain Wall ◽  
Magnetic Domain Walls ◽  
A Site

The spin-induced ferroelectric polarization at magnetic domain walls is dependent on the A-site ionic radius of AFeO3.

scholarly journals Mn ions' site and valence in PbTiO3 based on the native vacancy defects

2021 ◽  
Vol 24 (2) ◽  
pp. 23705
Author(s):  
H. Xin ◽  
Q. Pang ◽  
D. L. Gao ◽  
L. Li ◽  
P. Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
Lattice Distortion ◽  
First Principles Calculations ◽  
Equilibrium Conditions ◽  
Vacancy Defects ◽  
Domain Movement ◽  
Ion Substitution ◽  
A Site ◽  
Mn Doped

Mn ions' doping site and valence were studied in PbTiO3 (PT) with the native vacancy defects by the first-principles calculations. Firstly, the native vacancy defects of Pb, O and Ti in PT were investigated and it was found that Pb vacancy is preferred to others. And then the growth of Mn doped PT should be preferred to Mn ion substituting for an A-site Pb ion with +3 valence when Pb is deficient under equilibrium conditions driven solely by minimization of the formation energy, and this could result in a larger lattice distortion of PT. In addition, when Mn enters the Pb site, the electronegativity of O becomes weaker which makes the domain movement easier in PT to improve the performance of PT, while Mn ion substitution for a B-site Ti ion is the opposite.

scholarly journals Spin photogalvanic effect in two-dimensional collinear antiferromagnets

2021 ◽  
Vol 6 (1) ◽  
Author(s):  
Rui-Chun Xiao ◽  
Ding-Fu Shao ◽  
Yu-Hang Li ◽  
Hua Jiang
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Spin Current ◽  
Symmetry Analysis ◽  
Honeycomb Lattice ◽  
Pure Spin ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Photogalvanic Effect ◽  
Physical Phenomena

AbstractRecent discovered two-dimensional (2D) antiferromagnetic (AFM) van der Waals quantum materials have attracted increasing interest due to the emergent exotic physical phenomena. The spintronic properties utilizing the intrinsic AFM state in 2D antiferromagnets, however, have been rarely found. Here we show that the spin photogalvanic effect (SPGE), which has been predicted in three-dimensional (3D) antiferromagnets, can intrinsically emerge in 2D antiferromagnets for promising spintronic applications. Based on the symmetry analysis of possible AFM orders in the honeycomb lattice, we conclude suitable 2D AFM candidate materials for realizing the SPGE. We choose two experimentally synthesized 2D collinear AFM materials, monolayer MnPS3, and bilayer CrCl3, as representative materials to perform first-principles calculations, and find that they support sizable SPGE. The SPGE in collinear 2D AFM materials can be utilized to generate pure spin current in a contactless and ultra-fast way.

Unveiling the effects of A-site substitutions on the oxygen ion migration in A2−xA′xNiO4+δ by first principles calculations

2018 ◽  
Vol 20 (33) ◽  
pp. 21685-21692 ◽  
Author(s):  
Zhihong Du ◽  
Zijia Zhang ◽  
Anna Niemczyk ◽  
Anna Olszewska ◽  
Ning Chen ◽  
...  
Keyword(s):  
First Principles ◽  
Interstitial Oxygen ◽  
First Principles Calculations ◽  
Migration Energy ◽  
Ion Migration ◽  
Oxygen Ion ◽  
Oxygen Formation ◽  
Oxygen Ion Migration ◽  
And Migration ◽  
A Site

First principles calculations unveil the effects of A-site substitutions on the interstitial oxygen formation and migration energy in A2−xA′xNiO4+δ.

scholarly journals Новая магнитная нецентральная примесь --- кобальт в титанате стронция

2019 ◽  
Vol 61 (3) ◽  
pp. 521
Author(s):  
И.А. Случинская ◽  
А.И. Лебедев
Keyword(s):  
Charge State ◽  
First Principles ◽  
Lattice Site ◽  
High Spin State ◽  
First Principles Calculations ◽  
X Ray ◽  
Synthesis Conditions ◽  
Xafs Spectroscopy ◽  
A Site ◽  
X Ray Absorption

AbstractThe local structure and charge state of the cobalt impurity in SrTiO_3 is studied by X-ray absorption fine structure (XAFS) spectroscopy. The synthesis conditions, under which cobalt predominantly (up to 76%) substitutes the atoms at the A site of the perovskite structure, is found for SrTiO_3(Co) samples. By varying the synthesis conditions, it is possible to appreciably change the ratio between the concentrations of cobalt atoms incorporated into the A and B sites. It is established that the charge state of cobalt is +2 at the A site and +3 at the B site. It is revealed that the Co impurity at the A site is off-center, and its deviation from the lattice site is 1.0 Å. First-principles calculations show that the isolated Co^3+ ion at the B site is diamagnetic, whereas the Co^2+ ion at the A site is in a high-spin state ( S = 3/2).

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