FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

Le Journal de Physique Colloques ◽

10.1051/jphyscol:19816181 ◽

1981 ◽

Vol 42 (C6) ◽

pp. C6-625-C6-627 ◽

Author(s):

P. E. Van Camp ◽

V. E. Van Doren ◽

J. T. Devreese

Keyword(s):

First Principles ◽

First Principles Calculation ◽

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Band structure, phonon spectrum, and thermoelectric properties of β-BiAs and β-BiSb monolayers

Journal of Materials Chemistry C ◽

10.1039/c9tc04842a ◽

2020 ◽

Vol 8 (2) ◽

pp. 581-590 ◽

Author(s):

C. Y. Wu ◽

L. Sun ◽

J. C. Han ◽

H. R. Gong

Keyword(s):

Band Structure ◽

Thermoelectric Properties ◽

First Principles ◽

Phonon Spectrum ◽

Transport Theory ◽

First Principles Calculation ◽

Boltzmann Transport ◽

Band Structures ◽

Boltzmann Transport Theory ◽

First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structures, phonon spectra, and thermoelectric properties of both β-BiSb and β-BiAs monolayers.

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FIRST-PRINCIPLES CALCULATION OF LEAD-FREE PEROVSKITE SnTiO3

International Journal of Modern Physics B ◽

10.1142/s0217979213501440 ◽

2013 ◽

Vol 27 (24) ◽

pp. 1350144 ◽

Author(s):

HONGJUN YE ◽

RUIZHI ZHANG ◽

DAWEI WANG ◽

YU CUI ◽

JIE WEI ◽

...

Keyword(s):

First Principles ◽

Density Functional ◽

Formation Energy ◽

Piezoelectric Materials ◽

First Principles Calculation ◽

Lead Free ◽

Structure Stability ◽

Functional Theory ◽

Phonon Spectra ◽

Sn Substitution

The phonon spectra, band structure and density of states of cubic perovskite SnTiO 3 were investigated using first-principles density functional theory (DFT) computation. The potential energy curves of cations displacement and the formation energy of Sn substitution to B-site were calculated to estimate the structure stability. The results indicate that perovskite SnTiO 3 is a promising ferroelectric end member for lead-free piezoelectric materials and applications.

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First-Principles Calculation of a Chloride Susceptibility Index as a Scientific Descriptor for Repassivation Property of Corrosion Resistant Alloys

SSRN Electronic Journal ◽

10.2139/ssrn.3581344 ◽

2020 ◽

Author(s):

Huibin Ke ◽

Tianshu Li ◽

Pin Lu ◽

Gerald S. Frankel ◽

Christopher D. Taylor

Keyword(s):

First Principles ◽

First Principles Calculation ◽

Corrosion Resistant ◽

Susceptibility Index

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A FIRST-PRINCIPLES CALCULATION OF THE MAGNETIC MOMENT AND ELECTRONIC STRUCTURE FOR SELECTED HALF-HEUSLER ALLOYS

Modern Trends in Physics Research ◽

10.1142/9789814317511_0005 ◽

2011 ◽

Author(s):

SAMY H. ALY ◽

RIHAM SHAPARA ◽

SHERIF YEHIA

Keyword(s):

Electronic Structure ◽

Magnetic Moment ◽

First Principles ◽

Heusler Alloys ◽

First Principles Calculation

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First-principles calculation of the structural, electronic and optical properties of GaSe_(1-x) S_(x) (x = 0, 0.25, 0.5 and 1) compounds

Advances in Materials and Processing Technologies ◽

10.1080/2374068x.2021.1939991 ◽

2021 ◽

pp. 1-13

Author(s):

Mohamed Al-Hattab ◽

L’Houcine Moudou ◽

younes Chrafih ◽

Khalid Rahmani ◽

Mohammed Khenfouch ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Calculation ◽

Electronic And Optical Properties

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First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

Journal of Molecular Modeling ◽

10.1007/s00894-021-04803-3 ◽

2021 ◽

Vol 27 (6) ◽

Author(s):

Wen-Guang Li ◽

Yun-Dan Gan ◽

Zhi-Xin Bai ◽

Ming-Jian Zhang ◽

Fu-Sheng Liu ◽

...

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

First Principles Calculation

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The electronic structures, elastic constants, dielectric permittivity, phonon spectra, thermal properties and optical response of monolayer zirconium dioxide: A first-principles study

Thin Solid Films ◽

10.1016/j.tsf.2021.138549 ◽

2021 ◽

Vol 721 ◽

pp. 138549

Author(s):

Yan Zhang ◽

Hua-Xin Chen ◽

Li Duan ◽

Ji-Bin Fan

Keyword(s):

Thermal Properties ◽

Dielectric Permittivity ◽

Elastic Constants ◽

First Principles ◽

Electronic Structures ◽

Zirconium Dioxide ◽

Optical Response ◽

First Principles Study ◽

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First principles calculation of resistive random access memory based on multi-layer 2H phase molybdenum disulfide resistive layer

2021 4th International Conference on Electron Device and Mechanical Engineering (ICEDME) ◽

10.1109/icedme52809.2021.00013 ◽

2021 ◽

Author(s):

Renjie Ding ◽

Yuehua Dai ◽

Jianhua Gao ◽

Lihua Huang ◽

Peng Wang

Keyword(s):

Molybdenum Disulfide ◽

First Principles ◽

Random Access ◽

Random Access Memory ◽

Resistive Random Access Memory ◽

First Principles Calculation ◽

Access Memory ◽

Resistive Layer

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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 ◽

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Hybrid improper ferroelectricity and pressure-induced enhancement of polarization in Ba3Ce2O7 predicted by a first-principles calculation

Physical Review Materials ◽

10.1103/physrevmaterials.4.074407 ◽

2020 ◽

Vol 4 (7) ◽

Author(s):

Bu Hang Chen ◽

Xiao Qiang Liu ◽

Xiang Ming Chen

Keyword(s):

First Principles ◽

First Principles Calculation

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