Phonon Dispersion Curves near the Covalent‐Metallic Transition Pressure of GaAs, GaSb, and InSb

Soma, T.; Saito, Y.; Matsuo, H.

doi:10.1002/pssb.2221030264

Cited by 11 publications

(4 citation statements)

References 16 publications

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“…The experimental value of Ga is presented as the range between the maximum observed value and the minimum[76], while for As it has been provided as an average over a large range of temperatures As [77]. Various sources have been used for the experimental thermal expansion of GaAs [78][79][80][81][82][83] possible to improve substantially the accuracy relative to existing empirical force fields. It should be noted that in the following sections the uncertainties presented for the properties arise from the finite time of the simulations and have been computed by block averaging the simulations to account for the time correlation of the data.…”

Section: Finite-temperature Propertiesmentioning

confidence: 99%

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Modeling the Ga/As binary system across temperaturesand compositions from first principles

imbalzano,

Ceriotti

2021

Preprint

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Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is very hard to achieve transferable empirical models of interactions between the atoms that can reliably predict their behavior across the temperature and composition range that is relevant to the study of the synthesis and properties of III/V nanostructures and devices. We present a machine-learning potential trained on density functional theory reference data that provides a general-purpose model for the GaxAs1−x system. We provide a series of stringent tests that showcase the accuracy of the potential, and its applicability across the whole binary phase space, computing with ab initio accuracy a large number of finite-temperature properties as well as the location of phase boundaries. We also show how a committe model can be used to reliably determine the uncertainty induced by the limitations of the ML model on its predictions, to identify regions of phase space that are predicted with insufficient accuracy, and to iteratively refine the training set to achieve consistent, reliable modeling.

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Section: Finite-temperature Propertiesmentioning

confidence: 99%

mentioning

confidence: 99%

Modeling the Ga/As binary system across temperaturesand compositions from first principles

imbalzano,

Ceriotti

2021

Preprint

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“…Значения γ i взяты из [2]. Полученное для l ph-ph значение равно 4 · 10 −8 m. Поскольку эта величина на несколько порядков меньше размеров кристаллитов в поликристал-лах, более низкую теплопроводность поликристаллов невозможно объяснить рассеянием фононов границами.…”

Section: результаты и их анализunclassified

“…Особый инте-рес кристаллы GaSb вызывают в связи с изучением механизмов переноса тепла в условиях всестороннего сжатия, поскольку представляют собой соединение с хорошо изученным фононным спектром [1][2][3][4][5][6][7][8], упругими модулями [8][9][10][11][12] и их зависимостями от давления [3][4][5]9]. Кроме того, интерес к изучению GaSb поддерживается его востребованностью в производстве оптоэлектронных приборов инфракрасного диапазона, в термофотоэлек-трических генераторах и других технических устрой-ствах [13][14][15][16].…”

Section: Introductionunclassified

Теплопроводность Кристаллов Антимонида Галлия В Условиях Всестороннего Сжатия

Лугуев¹,

Крамынина²,

Лугуева³

2017

Физика Твердого Тела

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Экспериментальные исследования теплопроводности монокристаллических и поликристаллических образцов антимонида галлия выполнены абсолютным методом при стационарном тепловом режиме в диапазоне температур 273-423 K и в условиях всестороннего сжатия при давлениях от атмосферного до 0.35 GPa. Выявлены механизмы, ответственные за перенос тепла в указанных условиях. Определен параметр Бриджмена, характеризующий объемную зависимость теплопроводности. Показано, что различие в абсолютной величине коэффициента теплопроводности монокристалла и поликристаллов связано с процессами рассеяния фононов дефектами в приграничных слоях кристаллитов. Установлена корреляция между величиной коэффициента теплопроводности при всестороннем сжатии и изменением фононного спектра и упругой анизотропии кристаллов. DOI: 10.21883/FTT.2017.03.44179.327

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Temperature Dependence of the Linear Thermal Expansion Coefficient and Phonon Curves at the Covalent‐Ionic Transition Pressure of ZnS, ZnSe, and ZnTe

Soma

Satoh

Matsuo

1982

Physica Status Solidi (b)

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The phonon curves of tetrahedrally covalent compounds have been obtained by inelastic neutron scattering experiments, and recently, with the improvement of the diamond-anvil high pressure cell, the pressure effect on the phonon frequencies has been energetically studied. Experimental data on the elastic stiffness constants related to long-wave phonons were previously obtained by the ultrasonic-pulse technique, and their pressure dependence has been reported from the variation of ultrasonic wave velocities under hydrostatic pressure. The negative thermal expansion at low temperatures in covalent crystals has been reported experimentally. Useful experimental data on ZnS, ZnSe, and ZnTe a r e those for phonon dispersion curves /1 to 3/, the pressure derivatives of the elastic stiffness constants /4, 5/, the pressure dependence of phonon frequencies /6 to 9/, the linear expansion coefficients /lo, 11/, and the specific heat capacities /12, 13/.Ge, we /14/ have proposed a phenomenological theory reproducing the experimentally observed temperature dependence of the thermal expansion coefficient o~, i. e. the Griineisen constant r . Then, we /15/ have extended our previous treatment from the diamond-type crystals to the zinc-blende-type ones, and estimated the phonon dispersion curves at the covalent-metallic transition pressure of GaAs, GaSb, and InSb using Griineisen parameters T,C $ ) of the individual modes of phonons. In the present work, we apply our previous treatment /14, 15/ to the lattice dynamics of If-VI covalent compounds ZnS, ZnSe, and ZnTe near the covalent-ionic transition pressure.Recently, in order to sthdy the lattice dynamics under pressure of.Si and 1) Akita 010, Japan.

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Phonon Dispersion Curves near the Covalent‐Metallic Transition Pressure of GaAs, GaSb, and InSb

Cited by 11 publications

References 16 publications

Modeling the Ga/As binary system across temperaturesand compositions from first principles

Modeling the Ga/As binary system across temperaturesand compositions from first principles

Теплопроводность Кристаллов Антимонида Галлия В Условиях Всестороннего Сжатия

Temperature Dependence of the Linear Thermal Expansion Coefficient and Phonon Curves at the Covalent‐Ionic Transition Pressure of ZnS, ZnSe, and ZnTe

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