Negative thermal expansion of diamond and zinc-blende semiconductors

Biernacki, S. W.; Scheffler, Matthias

doi:10.1103/physrevlett.63.290

Cited by 164 publications

(94 citation statements)

References 7 publications

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“…In layer structure, a negative value of α // is a common behavior, such as that in graphite and BN,28, 29, 30 ascribed to the bending acoustic waves with polarization vector perpendicular to the plane 19. Such collaborative effect named Poisson contraction is not conflicted with the expansion of chemical bonds.…”

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Local Structural Distortion Induced Uniaxial Negative Thermal Expansion in Nanosized Semimetal Bismuth

Zhu

Zheng

et al. 2016

Advanced Science

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The corrugated layer structure bismuth has been successfully tailored into negative thermal expansion along c axis by size effect. Pair distribution function and extended X‐ray absorption fine structure are combined to reveal the local structural distortion for nanosized bismuth. The comprehensive method to identify the local structure of nanomaterials can benefit the regulating and controlling of thermal expansion in nanodivices.

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Local Structural Distortion Induced Uniaxial Negative Thermal Expansion in Nanosized Semimetal Bismuth

Zhu

Zheng

et al. 2016

Advanced Science

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“…Moreover, QHA method lets one take into account the anharmonicity of the potential at the first order: vibrational properties can be understood in terms of the excitation of the noninteracting phonon. QHA based on DFPT provided a reasonable description of the thermodynamical properties of many bulk materials below the melting point [19,20,21,22,23], and had been applied with great success to more and more complex materials such as alloys [NiAl 3 [24]], perovskite [MgSiO 3 [25]], and hexaborides [LaB 6 and CeB 6 [26]]. More recently, we have successfully investigated the thermodynamical properties of NiAl, YAg, and YCu [27], and MgRE intermetallics [28] with B2-type structures.…”

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confidence: 99%

First-principles calculations of phonon and thermodynamic properties of AlRE (RE = Y, Gd, Pr, Yb) intermetallic compounds

Wang¹,

Wang²,

Wu³

et al. 2012

Phys. Scr.

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The phonon and thermodynamic properties of rare-earth-aluminum intermetallics AlRE (RE=Y, Gd, Pr, Yb) with B2-type structure are investigated by performing density functional theory and density functional perturbation theory within the quasiharmonic approximation. The phonon spectra and phonon density of states, including the phonon partial density of states and total density of states, have been discussed. Our results demonstrate that the density of states is mostly composed of Al states at the high frequency. The temperature dependence of various quantities such as the thermal expansions, the heat capacities at constant volume and constant pressure, the isothermal bulk modulus, and the entropy are obtained. The electronic contribution to the specific heat is discussed, and the presented results show that the thermal electronic excitation affecting the thermal properties is inessential. PACS: 71.20.Lp, 65.40.De, 71.15.Mb

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“…(1) is the first interlayer potential and the second term is the vibrational energy and entropy. We note in passing that such a quasi-harmonic description had been used successfully in DFT calculations of the anomalous thermal expansion of covalent semiconductors [30]. For Ag, Cu, and Al surfaces eq.…”

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Surface Relaxation and Ferromagnetism of Rh(001)

Cho

Scheffler

1997

Phys. Rev. Lett.

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The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In this paper we present density functional theory calculations using the local-density approximation and the generalized gradient approximation of the exchange-correlation functional. We investigate the thermal expansion of the surface and the possibility of surface magnetism. The results throw light on several, hitherto overlooked, aspects of metal surfaces. We find, that, when the free energy is considered, density-functional theory provides results in good agreement with experiments.PACS numbers: 68.35. Bs, 75.30.Pd, 68.35.Ja, 63.20.Ry The significant discrepancy between first-principles calculations [1,2,3,4,5] and low-energy electron diffraction (LEED) analyses [6,7,8] for the relaxation of the (001) surface of rhodium has been a puzzle for some years. The earlier LEED studies [6,7] concluded that the interlayer spacing of the surface layer (d 12 ) is nearly identical to that in the bulk (d 0 ), i.e., the top-layer relaxation was determined to be ∆d 12 /d 0 = +0.5 ± 1.0 %. A recent LEED study [8] found ∆d 12 /d 0 = −1.16 ± 1.6 %. On the other hand, first-principles calculations showed a large top-layer relaxation ranging from −3.2 % to −5.1 %, depending on the calculational scheme and/or the employed numerical accuracy [1,2,3,4,5]. Inward relaxations are indeed the expected behavior of transition metals surfaces (see e.g. Ref.[2] ), and the practical zero relaxation determined by LEED is at least unexpected.In order to reconcile this disagreement between their calculations and experiment, Feibelman and Hamann [1] proposed that in the experimental study the metal surface may be contaminated by residual hydrogen adsorption (see also Ref. [9]). Indeed, hydrogen is not easy to detect and quite soluble in transition metals, such as Ru, Rh, and Pd. Furthermore it is known that adsorbed hydrogen significantly reduces the inward relaxations at metal surfaces as it increases the bond coordination of the surface atoms, making them, to some extent, more bulk like. However, the possibility of hydrogen contamination was strongly rejected by later experimental papers (e.g. [8,10]).Morrison et al.[3] investigated an alternative possibility [11], namely that the presence of surface magnetism could increase the first interlayer spacing, i.e., reducing the large inward relaxation they had obtained in their non-magnetic calculation by "magnetic pressure". In fact, bulk Rh is already close to fulfilling the Stoner criterion of ferromagnetism, and the narrower density of d-states at the surface might stabilize a magnetic state at the surface. Density-functional theory (DFT) together with the local-density-approximation (LDA) gives a nonmagnetic ground state for Rh (001), but this might be due to the LDA. For example, for bulk iron, which is studied in greater detail, the LDA falsely puts the bcc magnetic ground state at a higher energy than the nonma...

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Negative thermal expansion of diamond and zinc-blende semiconductors

Cited by 164 publications

References 7 publications

Local Structural Distortion Induced Uniaxial Negative Thermal Expansion in Nanosized Semimetal Bismuth

Local Structural Distortion Induced Uniaxial Negative Thermal Expansion in Nanosized Semimetal Bismuth

First-principles calculations of phonon and thermodynamic properties of AlRE (RE = Y, Gd, Pr, Yb) intermetallic compounds

Surface Relaxation and Ferromagnetism of Rh(001)

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