Theory of lattice-dynamical properties of solids: Application to Si and Ge

Yin, Ming; Cohen, Marvin L.

doi:10.1103/physrevb.26.3259

Cited by 309 publications

(100 citation statements)

References 57 publications

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“…20,31 For completeness, the diamond phonon dispersions calculated from the DFPT generated harmonic IFCs are compared with experiment 32 in Fig. 1.…”

Section: Resultsmentioning

confidence: 99%

Ab initiotheory of the lattice thermal conductivity in diamond

et al. 2009

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We present a first-principles theoretical approach to calculate the lattice thermal conductivity of diamond based on an exact solution of the Boltzmann transport equation. Density-functional perturbation theory is employed to generate the harmonic and third-order anharmonic interatomic force constants that are required as input. A central feature of this approach is that it provides accurate representations of the interatomic forces and at the same time introduced no adjustable parameters. The calculated lattice thermal conductivities for isotopically enriched and naturally occurring diamond are both in very good agreement with experimental data. The role of the scattering of heat-carrying acoustic phonons by optic branch phonons is also investigated. We show that inclusion of this scattering channel is indispensable in properly describing the thermal conductivity of semiconductors and insulators. The accurate adjustable-parameter-free results obtained herein highlight the promise of this approach in providing predictive descriptions of the lattice thermal conductivity of materials.

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“…20,31 For completeness, the diamond phonon dispersions calculated from the DFPT generated harmonic IFCs are compared with experiment 32 in Fig. 1.…”

Section: Resultsmentioning

confidence: 99%

Ab initiotheory of the lattice thermal conductivity in diamond

et al. 2009

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“…Using no other input than the atomic number, physical properties such as lattice constants, cohesive energies, bulk moduli (6-9,11,13), and phonon frequencies (11,13,(15)(16)(17)(18) have been calculated accurately to within a few percent of experimental values. Successful applications to determine phase transition pressures (11,19,20) and atomic geometries of surfaces (21-25) have also been reported.…”

Section: Chapter 4 Structural Properties Via Total Energy Calculationsmentioning

confidence: 99%

“…), various physical quantities such as equilibrium bulk properties (2-13), lattice dynamical properties (11)(12)(13)(14)(15)(16)(17)(18), temperature and pressure for phase transitions (11,19,20), and various surface geometries (21)(22)(23)(24)(25) can be accurately determined. The calculations also allow an intensive investigation into the microscopic electronic causes of the physical properties.…”

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confidence: 99%

Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations

Harmon

et al. 1982

Phys. Rev. Lett.

226

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Fu, Chong-Long, "Vibrational frequencies and structural properties of transition metals via total-energy calculations " (1983 INFORMATION TO USERSThis reproduction was made from a copy of a document sent to us for microfilming. While the most advanced technology has been used to photograph and reproduce this document, the quality of the reproduction is heavily dependent upon the quality of the material submitted.The following explanation of techniques is provided to help clarify markings or notations which may appear on this reproduction. 1.The sign or "target" for pages apparently lacking from the document photographed is "Missing Page(s)". If it was possible to obtain the missing page(s) or section, they are spliced into the film along with adjacent pages. This may have necessitated cutting through an image and duplicating adjacent pages to assure complete continuity. When an image on the film is obliterated with a round black mark, it is anindication of either blurred copy because of movement during exposure, duplicate copy, or copyrighted materials that should not have been filmed. For blurred pages, a good image of the page can be found in the adjacent frame. If copyrighted materials were deleted, a target note will appear listing the pages in the adjacent frame.3. When a map, drawing or chart, etc., is part of the material being photographed, a definite method of "sectioning" the material has been followed. It is customary to begin filming at the upper left hand comer of a large sheet and to continue from left to right in equal sections with small overlaps. If necessary, sectioning is continued again-beginning below the first row and continuing on until complete.

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“…To include the effects concerned with phonons, the dynamical matrix has to be constructed. The elements of such matrix are the force constants that could be obtained from the ab initio calculations according to a direct method [27,28] and its modification [26]. Afterwards, by constructing the phonon density of state dependences, the thermodynamic functions could be determined.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

Precipitation Reactions in Nickel—Hydrogen System: ab initio Study

Teus¹

2016

Metallofiz. Noveishie Tekhnol.

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A type of precipitation reactions in the nickel-hydrogen system is studied by means of first-principle atomic calculations. The concentration dependence of solution enthalpy is calculated, and its second derivative is shown to be negative within the hydrogen-to-nickel ratios, H/Ni, of 0.03-0.75. This result suggests that a spinodal decomposition of the solid solution occurs resulting in formation of the hydrogen-rich and hydrogen-depleted phases. The obtained hydrogen concentrations in these conjugated phases are in consistency with the available experimental data. The effects of hydrogen concentration on the electronic structure and its correlation with thermodynamic stability of phases confirm that spinodal decomposition in the nickelhydrogen system has the electronic origin. The obtained results are at variance with the widely accepted concept of the nickel hydride.Key words: spinodal decomposition, nickel-hydrogen system, hydride, ab initio calculations.Тип реакцій виділення в системі нікель-водень досліджено за допомогою розрахунків із перших принципів. Розраховано концентраційну залеж-ність ентальпії розчинення, а також показано, що її друга похідна є від'ємною в діяпазоні відношень водень-метал, H/Ni, від 0,03 до 0,75. Це означає, що має місце спинодальний розпад твердого розчину із форму-ванням збагаченої та збідненої воднем фаз. Одержані значення концент-рацій водню в цих спряжених фазах узгоджуються з експериментальни-ми даними. Вплив концентрації водню на електронну структуру, а також кореляція з термодинамічною стабільністю фаз підтверджують, що спи- S. M. TEUSнодальний розпад у системі нікель-водень має електронну природу. Оде-ржані результати знаходяться у протиріччі з широко розповсюдженою концепцією гідриду ніклю.Ключові слова: спинодальний розпад, система нікель-водень, гідрид, ро-зрахунки із перших принципів.Тип реакций выделения в системе никель-водород изучен при помощи расчётов из первых принципов. Рассчитана концентрационная зависи-мость энтальпии растворения, а также показано, что её вторая производ-ная является отрицательной в диапазоне отношений водород-металл, H/Ni, от 0,03 до 0,75. Это свидетельствует о том, что имеет место спино-дальный распад твёрдого раствора с формированием обогащённой и обед-нённой водородом фаз. Полученные значения концентраций водорода в этих сопряжённых фазах находятся в согласии с экспериментальными данными. Влияние концентрации водорода на электронную структуру и корреляция с термодинамической стабильностью фаз подтверждают, что спинодальный распад в системе никель-водород имеет электронную при-роду. Полученные результаты находятся в противоречии с широко рас-пространённой концепцией гидрида никеля.Ключевые слова: спинодальный распад, система никель-водород, гид-рид, расчёты из первых принципов.

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Theory of lattice-dynamical properties of solids: Application to Si and Ge

Cited by 309 publications

References 57 publications

Ab initiotheory of the lattice thermal conductivity in diamond

Ab initiotheory of the lattice thermal conductivity in diamond

Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations

Precipitation Reactions in Nickel—Hydrogen System: ab initio Study

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