Role of dislocations in the bcc-hcp transition under high pressure: A first-principles approach in beryllium

2020 ◽  
Vol 4 (6) ◽  
Author(s):  
Vanessa Riffet ◽  
Bernard Amadon ◽  
Nicolas Bruzy ◽  
Christophe Denoual
Keyword(s):  
High Pressure ◽  
First Principles

scholarly journals The role of 2D/3D spin-polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics

2017 ◽  
Vol 8 ◽  
pp. 857-860 ◽  
Author(s):  
Ziyad Chaker ◽  
Guido Ori ◽  
Mauro Boero ◽  
Carlo Massobrio
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Spin Polarization ◽  
First Principles ◽  
Applied Pressure ◽  
Ferromagnetic State ◽  
Copper Hydroxide ◽  
Inorganic Layers ◽  
First Principles Molecular Dynamics

The magnetic properties response of the layered hybrid material copper hydroxide acetate Cu2(OH)3CH3COO·H2O is studied as a function of the applied pressure within first-principles molecular dynamics. We are able to elucidate the interplay between the structural properties of this material and its magnetic character, both at the local (atomic) level and at the bulk level. We performed a detailed analysis of the intralayer spin configurations occurring for each value of the imposed projection along the z-axis for the total spin and of the applied pressure. The transition from an antiferromagnetic to a ferromagnetic state at high pressure (above 3 GPa) goes along with a vanishing difference between the spin polarizations pertaining to each layer. Therefore, at high pressure, copper hydroxide acetate is a ferromagnet with no changes of spin polarization in the direction perpendicular to the inorganic layers.

High Pressure Studies of Quantum Well Emission and Deep Emission in GaInP(ordered)-GaAs Heterostructures

1997 ◽  
Vol 499 ◽  
Author(s):  
S. H. Kwok ◽  
P. Y. Yu ◽  
K. Uchida ◽  
T. Arai
Keyword(s):  
High Pressure ◽  
Quantum Well ◽  
Emission Band ◽  
Excitation Power ◽  
High Excitation ◽  
High Pressure Studies ◽  
Band Alignments ◽  
High Pressure Study

ABSTRACTWe report on a high pressure study of emission from a series of GaInP(ordered)/GaAs heterostructures. A so-called “deep emission” band at 1.46 eV is observed in all our samples. At high excitation power, quantum well emission emerges in only one structure where thin GaP layers are inserted on both sides of the GaAs well. From the pressure dependent emission in this sample we have determined its band alignments. The role of the GaP layers in suppressing the deep emission is elucidated.

High-pressure structural phase transition and metallization in Ga2S3 under non-hydrostatic and hydrostatic conditions up to 36.4 GPa

2021 ◽  
Author(s):  
Linfei Yang ◽  
Jianjun Jiang ◽  
Lidong Dai ◽  
Haiying Hu ◽  
Meiling Hong ◽  
...  
Keyword(s):  
Phase Transition ◽  
Raman Spectroscopy ◽  
High Pressure ◽  
Structural Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Theoretical Calculations ◽  
Structural Phase

The vibrational, electrical and structural properties of Ga2S3 were explored by Raman spectroscopy, EC measurements, HRTEM and First-principles theoretical calculations under different pressure environments up to 36.4 GPa.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Anomalous narrowing of the shape of the structural process in derivatives of trehalose at high pressure. The role of the internal structure

2021 ◽  
pp. 116321
Author(s):  
Dawid Heczko ◽  
Joanna Grelska ◽  
Karolina Jurkiewicz ◽  
Patrycja Spychalska ◽  
Anna Kasprzycka ◽  
...  
Keyword(s):  
High Pressure ◽  
Internal Structure ◽  
Structural Process ◽  
Derivatives Of

A first-principles study of the atomic layer deposition of ZnO on carboxyl functionalized carbon nanotubes: the role of water molecules

2021 ◽  
Vol 23 (5) ◽  
pp. 3467-3478
Author(s):  
J. I. Paez-Ornelas ◽  
H. N. Fernández-Escamilla ◽  
H. A. Borbón-Nuñez ◽  
H. Tiznado ◽  
Noboru Takeuchi ◽  
...  
Keyword(s):  
First Principles ◽  
Ligand Exchange ◽  
Functional Group ◽  
Atomic Layer ◽  
High Reactivity ◽  
Water Molecules ◽  
Exchange Reactions ◽  
Layer Deposition ◽  
The Right

Atomic description of ALD in systems that combine large surface area and high reactivity is key for selecting the right functional group to enhance the ligand-exchange reactions.

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