scholarly journals Epitaxial antiperovskite/perovskite heterostructures for materials design

2020 ◽  
Vol 6 (30) ◽  
pp. eaba4017
Author(s):  
Camilo X. Quintela ◽  
Kyung Song ◽  
Ding-Fu Shao ◽  
Lin Xie ◽  
Tianxiang Nan ◽  
...  
Keyword(s):  
Complex Oxide ◽  
Materials Design ◽  
Atomic Scale ◽  
Spectroscopic Techniques ◽  
First Principles Calculations ◽  
Emergent Phenomena ◽  
Perovskite Materials ◽  
Resolution Imaging ◽  
Oxide Perovskite ◽  
Sharp Interfaces

Engineered heterostructures formed by complex oxide materials are a rich source of emergent phenomena and technological applications. In the quest for new functionality, a vastly unexplored avenue is interfacing oxide perovskites with materials having dissimilar crystallochemical properties. Here, we propose a unique class of heterointerfaces based on nitride antiperovskite and oxide perovskite materials as a previously unidentified direction for materials design. We demonstrate the fabrication of atomically sharp interfaces between nitride antiperovskite Mn3GaN and oxide perovskites (La0.3Sr0.7)(Al0.65Ta0.35)O3 and SrTiO3. Using atomic-resolution imaging/spectroscopic techniques and first-principles calculations, we determine the atomic-scale structure, composition, and bonding at the interface. The epitaxial antiperovskite/perovskite heterointerface is mediated by a coherent interfacial monolayer that interpolates between the two antistructures. We anticipate our results to be an important step for the development of functional antiperovskite/perovskite heterostructures, combining their unique characteristics such as topological properties for ultralow-power applications.

scholarly journals Ab initio molecular dynamics and materials design for embedded phase-change memory

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Liang Sun ◽  
Yu-Xing Zhou ◽  
Xu-Dong Wang ◽  
Yu-Han Chen ◽  
Volker L. Deringer ◽  
...  
Keyword(s):  
Phase Change ◽  
High Performance ◽  
Materials Design ◽  
Atomic Scale ◽  
Ab Initio Molecular Dynamics ◽  
Core Material ◽  
Structure Property ◽  
Switching Speed ◽  
Atomic Structures ◽  
Memory Applications

AbstractThe Ge2Sb2Te5 alloy has served as the core material in phase-change memories with high switching speed and persistent storage capability at room temperature. However widely used, this composition is not suitable for embedded memories—for example, for automotive applications, which require very high working temperatures above 300 °C. Ge–Sb–Te alloys with higher Ge content, most prominently Ge2Sb1Te2 (‘212’), have been studied as suitable alternatives, but their atomic structures and structure–property relationships have remained widely unexplored. Here, we report comprehensive first-principles simulations that give insight into those emerging materials, located on the compositional tie-line between Ge2Sb1Te2 and elemental Ge, allowing for a direct comparison with the established Ge2Sb2Te5 material. Electronic-structure computations and smooth overlap of atomic positions (SOAP) similarity analyses explain the role of excess Ge content in the amorphous phases. Together with energetic analyses, a compositional threshold is identified for the viability of a homogeneous amorphous phase (‘zero bit’), which is required for memory applications. Based on the acquired knowledge at the atomic scale, we provide a materials design strategy for high-performance embedded phase-change memories with balanced speed and stability, as well as potentially good cycling capability.

Accelerated materials design of Na0.5Bi0.5TiO3 oxygen ionic conductors based on first principles calculations

2015 ◽  
Vol 17 (27) ◽  
pp. 18035-18044 ◽  
Author(s):  
Xingfeng He ◽  
Yifei Mo
Keyword(s):  
First Principles ◽  
Materials Design ◽  
First Principle ◽  
First Principles Calculations ◽  
Ionic Conductors ◽  
First Principle Calculations

First principle calculations are performed to accelerate the design of new oxygen ionic conductors.

scholarly journals Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

2018 ◽  
Vol 6 (45) ◽  
pp. 22721-22730 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Weijie Meng ◽  
Donglin Han ◽  
Tetsuya Uda
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Proton Conduction ◽  
Atomic Scale ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
First Principles Study

The atomic-scale picture of proton conduction in highly doped barium zirconate has theoretically been clarified using first-principles calculations.

Atomic-Scale Studies of Complex Oxide Interfaces Using Aberration-Corrected Z-contrast Imaging and EELS

2006 ◽  
Vol 12 (S02) ◽  
pp. 112-113
Author(s):  
RF Klie ◽  
MA Schofield ◽  
M Varela ◽  
SJ Pennycook ◽  
A Bleloch ◽  
...  
Keyword(s):  
Complex Oxide ◽  
Atomic Scale ◽  
Contrast Imaging ◽  
Oxide Interfaces ◽  
Z Contrast ◽  
Aberration Corrected

Extended abstract of a paper presented at Microscopy and Microanalysis 2006 in Chicago, Illinois, USA, July 30 – August 3, 2006

Halide perovskite materials for solar cells: a theoretical review

2015 ◽  
Vol 3 (17) ◽  
pp. 8926-8942 ◽  
Author(s):  
Wan-Jian Yin ◽  
Ji-Hui Yang ◽  
Joongoo Kang ◽  
Yanfa Yan ◽  
Su-Huai Wei
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
Perovskite Materials ◽  
Halide Perovskite

First-principles calculations help to understand the fundamental mechanisms of the emerging perovskite solar cells and guide further developments.

Characterisation of the temperature-dependent M1 to R phase transition in W-doped VO2 nanorod aggregates by Rietveld refinement and theoretical modelling

2020 ◽  
Vol 22 (15) ◽  
pp. 7984-7994
Author(s):  
Lei Miao ◽  
Ying Peng ◽  
Dianhui Wang ◽  
Jihui Liang ◽  
Chaohao Hu ◽  
...  
Keyword(s):  
Rietveld Refinement ◽  
First Principles ◽  
Atomic Scale ◽  
Theoretical Modelling ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Macro Scale ◽  
Scale Properties ◽  
W Doping ◽  
Synchrotron Xrd

Synchrotron XRD Rietveld refinement is combined with first-principles calculations to probe the effect of W doping on the IMT mechanism in VO2 nanorods, providing insights into the connection between atomic-scale phenomena and macro-scale properties.

scholarly journals Probing magnetism in atomically thin semiconducting PtSe2

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Ahmet Avsar ◽  
Cheol-Yeon Cheon ◽  
Michele Pizzochero ◽  
Mukesh Tripathi ◽  
Alberto Ciarrocchi ◽  
...  
Keyword(s):  
Long Range ◽  
Magnetic Moments ◽  
Transition Metal Dichalcogenides ◽  
Magnetic Ordering ◽  
Atomic Scale ◽  
First Principles Calculations ◽  
Microscopy Imaging ◽  
Transmission Electron ◽  
Metal Dichalcogenides ◽  
The One

Abstract Atomic-scale disorder in two-dimensional transition metal dichalcogenides is often accompanied by local magnetic moments, which can conceivably induce long-range magnetic ordering into intrinsically non-magnetic materials. Here, we demonstrate the signature of long-range magnetic orderings in defective mono- and bi-layer semiconducting PtSe2 by performing magnetoresistance measurements under both lateral and vertical measurement configurations. As the material is thinned down from bi- to mono-layer thickness, we observe a ferromagnetic-to-antiferromagnetic crossover, a behavior which is opposite to the one observed in the prototypical 2D magnet CrI3. Our first-principles calculations, supported by aberration-corrected transmission electron microscopy imaging of point defects, associate this transition to the interplay between the defect-induced magnetism and the interlayer interactions in PtSe2. Furthermore, we show that graphene can be effectively used to probe the magnetization of adjacent semiconducting PtSe2. Our findings in an ultimately scaled monolayer system lay the foundation for atom-by-atom engineering of magnetism in otherwise non-magnetic 2D materials.

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