THE STRUCTURE, MAGNETISM AND CONDUCTIVITY OF Li3V2(PO4)3: A THEORETICAL AND EXPERIMENTAL STUDY

In this paper, we present a combination of first-principles and experimental investigations on the structural, magnetic and electronic properties of monoclinic Li 3 V 2( PO 4)3. The change of dielectric constant indicates that the structural phase transition appear around the temperature 120°C. The first-principles calculation and magnetic measurement display that Li 3 V 2( PO 4)3 is a compound with weak ferromagnetism, with Curie constant of C = 0.004 and Curie temperature of 140 K. The experimental and theoretical results demonstrated that the Li 3 V 2( PO 4)3 is a typical semiconductor.

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Structural phase transition and spin reorientation of LaFeO3 films under epitaxial strain

RSC Advances ◽

10.1039/c6ra14791g ◽

2016 ◽

Vol 6 (102) ◽

pp. 100526-100531 ◽

Cited By ~ 7

Author(s):

A. J. Mao ◽

H. Tian ◽

X. Y. Kuang ◽

J. W. Jia ◽

J. S. Chai

Keyword(s):

Phase Transition ◽

Structural Phase Transition ◽

First Principles ◽

Structural Phase ◽

Spin Reorientation ◽

First Principles Calculation ◽

Epitaxial Strain

Structural phase transition and spin reorientation of orthoferrites LaFeO3 epitaxially grown along the pseudocubic (001) direction are investigated based on first-principles calculation.

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First-Principle Study on the Structural Phase Transition, and Electronic Structures of Cobalt under Pressure

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.729.15 ◽

2015 ◽

Vol 729 ◽

pp. 15-20

Author(s):

Hong Bo Zhu ◽

Dun Qiang Tan ◽

Zhi Huang Xiong

Keyword(s):

Phase Transition ◽

Electronic Structures ◽

Density Functional ◽

Structural Parameters ◽

Structural Phase ◽

First Principles Calculation ◽

Functional Theory ◽

Calculated Equilibrium ◽

Theoretical Results ◽

Good Agreement

The structural phase transitions and electronic structures of Co are investigated by using the first-principles calculation based on density-functional theory (DFT). Our calculated equilibrium structural parameters of Co are in good agreement with the available experimental data and other theoretical results. The calculated phase transition hcp-Co → fcc-Co at ca. 125.25 GPa. The magnetic moment of hcp-Co and fcc-Co drops to zero at 155 GPa and 77 GPa, respectively.

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Experimental study, first-principles calculation and thermodynamic modelling of the Cr–Fe–Nb–Sn–Zr quinary system for application as cladding materials in nuclear reactors.

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2020.152692 ◽

2021 ◽

Vol 544 ◽

pp. 152692

Author(s):

Paul Lafaye ◽

Caroline Toffolon-Masclet ◽

Jean-Claude Crivello ◽

Jean-Marc Joubert

Keyword(s):

Experimental Study ◽

First Principles ◽

Nuclear Reactors ◽

Thermodynamic Modelling ◽

First Principles Calculation ◽

Quinary System

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

Journal of Materials Chemistry C ◽

10.1039/d0tc06004f ◽

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.

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Cyclic oxidation behavior of Al-Si coating on new γ′-strengthened cobalt-based superalloy: Experimental study and first-principles calculation

Corrosion Science ◽

10.1016/j.corsci.2021.109422 ◽

2021 ◽

Vol 185 ◽

pp. 109422

Author(s):

Kanglu Feng ◽

Meifeng Li ◽

Mingyue Chen ◽

Zhen Li ◽

Jiangbo Sha ◽

...

Keyword(s):

Experimental Study ◽

First Principles ◽

Cyclic Oxidation ◽

Oxidation Behavior ◽

First Principles Calculation

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First principles calculation of phonon dispersion, thermodynamic properties andB1-to-B2 phase transition of lighter alkali hydrides

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/19/8/086209 ◽

2007 ◽

Vol 19 (8) ◽

pp. 086209 ◽

Cited By ~ 21

Author(s):

Wen Yu ◽

Changqing Jin ◽

Axel Kohlmeyer

Keyword(s):

Phase Transition ◽

Thermodynamic Properties ◽

First Principles ◽

Phonon Dispersion ◽

First Principles Calculation ◽

B2 Phase

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High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽

10.1039/c9ra09438e ◽

2020 ◽

Vol 10 (5) ◽

pp. 2448-2452

Author(s):

Lili Lian ◽

Yan Liu ◽

Da Li ◽

Shuli Wei

Keyword(s):

Phase Transition ◽

High Pressure ◽

Electronic Properties ◽

Structural Phase Transition ◽

First Principles ◽

Structural Phase ◽

First Principles Study ◽

Bonding Properties ◽

First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

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Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

Physical Chemistry Chemical Physics ◽

10.1039/c7cp07293g ◽

2018 ◽

Vol 20 (14) ◽

pp. 9488-9497 ◽

Cited By ~ 2

Author(s):

Pornmongkol Jimlim ◽

Komsilp Kotmool ◽

Udomsilp Pinsook ◽

Suttichai Assabumrungrat ◽

Rajeev Ahuja ◽

...

Keyword(s):

Phase Transition ◽

High Pressure ◽

Electronic Properties ◽

Structural Phase Transition ◽

First Principles ◽

Structural Phase ◽

Structural Distortion ◽

First Principles Calculations ◽

Lithium Peroxide

The structural phase transition and electronic properties of Li2O2 under pressures up to 500 GPa have been investigated using first-principles calculations.

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