Anomalous high pressure dependence of the Jahn-Teller phonon in La(0.75)Ca(0.25)MnO(3)

Raman spectra of La(0.75)Ca(0.25)MnO(3) have been collected for the first time over a wide pressure range (0-14 GPa) using a diamond anvil cell. The frequency range explored (200-1100 cm(-1)) and the very good quality of the data allowed us to carefully analyze the pressure evolution of the phonon modes of the MnO(6) octahedra. The results show an abrupt transition at approximately 7.5 GPa with an evident deviation from the linear trend of the frequency of the Jahn-Teller phonon versus the applied pressure, accompanied by a strong phonon broadening. This behavior disagrees with the predicted insulator to metal transition and, on the contrary, indicates the occurrence of a new unpredicted phase in the very high pressure regime.     

Strong renormalization of phonon frequencies in Mg(1-x)Al(x)B2

The phonon spectrum of Mg(1-x)Al(x)B2 shows a strong dependence on the aluminum content x. This is experimentally demonstrated by both Raman and inelastic neutron scattering and theoretically predicted by first-principles calculations. The observed changes in the phonon spectrum are put into perspective with respect to the superconducting properties within this family of materials.     

Quasi-particle excitations and phonon broadening effects in the O ls spectra of Ln(OH)3 (Ln = La,Nd, Sm and Gd)

The O ls photoelectron spectra of Ln(OH)₃ (Ln = La, Nd, Sm and Gd) can be approximated by the convolution of a core hole spectral density function and a response function which is related to the phonon broadening and instrumental broadening effects. A non-linear least-squares analysis on the convolution integral indicates that the lifetime of the O ls (in the energy domain) is strongly broadened by the phonon excitations. The FWHM (full width at half maximum) of the phonon excitations range from 1.3 to 2.6 eV.     

Y3Al5O12的热输运性质的第一性原理研究

基于密度泛函微扰理论（DFPT）结合模守恒赝势方法进行晶格动力学模拟.得到了钇铝石榴石（YAG）的声子态密度、分波声子态密度和声子的色散谱.利用第一Brillouin区的特殊点取样方法,计算了YAG的比热容和布局数平均的声子群速度.在非谐相互作用下,利用Fermi黄金公式结合第一Brillouin区的特殊点取样方法,得出了YAG非谐声子平均自由程.综合考虑了两种声子散射机制,得到了YAG陶瓷的热导率.结果表明,对于YAG陶瓷,在低温时,晶界散射将对热阻起主要作用;在高于一定温度时,三声子相互作用对热阻的贡献将占主导地位.同时也从理论上证明了Sato等提出的在室温以上,YAG陶瓷与单晶的热导率的差异可以忽略的观点.所得到的热导率、比热容随温度的变化与实验结果很好地符合. 关键词： 声子平均自由程 密度泛函微扰理论 3Al₅O₁₂声子结构')" href="#">Y₃Al₅O₁₂声子结构 热导率     

High-resolution phonon study of the Ag(100) surface

Using high-resolution electron energy loss spectroscopy the phonon dispersion of Ag(100) has been studied at two different sample temperatures of 86 and 300 K. The dominant feature in the spectra corresponds to the Rayleigh wave. Its full dispersion is determined along the ΓX high symmetry direction in the first and second Brillouin zones. The Rayleigh phonon maximum at the X point shows a redshift with increasing temperature. This is explained based on a surface anharmonicity with an anharmonicity constant of 0.014, comparable to the value reported for Cu(100). In the vicinity of the Γ point two additional phonon features have been discovered at about 110 and 160 cm(-1), which are tentatively assigned to high density of states features from the bulk phonon bands. However, the observed steep dispersion is in contrast to theoretical calculations. Along ΓX two surface resonance branches have been observed with maximum frequencies in the range of 90-110 cm(-1) near to the zone boundary. These branches agree with helium atom scattering data where available, but are not predicted by theory.     

Surface dynamics of Mo(1 1 0)–H and Mo(1 1 0)–Li

We compare the surface dynamics of the adsorbate systems Mo(1 1 0)–H and Mo(1 1 0)–Li. In both cases electron energy loss spectroscopy measurements revealed strong substrate surface phonon anomalies. Whereas the phonon anomaly of the hydrogen-covered surface was unequivocally assigned to be of the Kohn type, the anomalous behavior of the surface phonons of the lithium-covered surface remained obscure. In this paper we develop an experimental criterion based on the dispersion of adsorbate phonons, which allows to decide whether the observed substrate surface phonon anomaly is of the Kohn type or not. Employing this criterion we now definitely rule out that the anomaly on Mo(1 1 0)–Li is due to the Kohn effect.     

Phonon anomalies due to collective stripe modes in high T(c) cuprates

Phonon anomalies observed in various high T(c) cuprates by neutron experiments are analyzed theoretically in terms of the stripe concept. The phonon self-energy correction is evaluated by taking into account the charge collective modes of stripes, giving rise to dispersion gap, or kink and shadow phonon modes at twice the wave number of spin stripe. These features coincide precisely with observations. The gapped branches of the phonon are found to be in-phase and out-of-phase oscillations relative to the charge collective mode.     

Studies on the complex behavior of optical phonon modes in wurtzite (ZnO)1−x (Cr2O3) x

This paper reports on the use of phonon spectra obtained with laser Raman spectroscopy for the uncertainty concerned to the optical phonon modes in pure and composite ZnO_1?x (Cr₂O₃) _x . Particularly, in previous literature, the two modes at 514 and 640 cm^?1 have been assigned to ZnO are not found for pure ZnO in our present study. The systems investigated for the typical behavior of phonon modes with 442 nm as excitation wavelength are the representative semiconductor (ZnO)_1?x (Cr₂O₃) _x (x = 0, 5, 10 and 15 %). Room temperature Raman spectroscopy has been demonstrated polycrystalline wurtzite structure of ZnO with no structural transition from wurtzite to cubic with Cr₂O₃. The incorporation of Cr³⁺ at most likely on the Zn sub-lattice sites is confirmed. The uncertainty of complex phonon bands is explained by disorder-activated Raman scattering due to the relaxation of Raman selection rules produced by the breakdown of translational symmetry of the crystal lattice and dopant material. The energy of the E ₂ (high) peak located at energy 53.90 meV (435 cm^?1) due to phonon–phonon anharmonic interaction increases to 54.55 meV (441 cm^?1). A clear picture of the dopant-induced phonon modes along with the B ₁ silent mode of ZnO is presented and has been explained explicitly. Moreover, anharmonic line width and effect of dislocation density on these phonon modes have also been illustrated for the system. The study will have a significant impact on the application where thermal conductivity and electrical properties of the materials are more pronounced.     

The theory of phonon relaxation in He(II) at low temperatures

We have investigated analytically relaxation processes in the phonon system in helium(II) at sufficiently low temperatures where rotons are not exited. In accordance with the recent experimental data, the phonon velocity dispersion is supposed to be positive, though small. Two different relaxation processes exist in the phonon system in this case: (i) the fast longitudinal relaxation establishing equilibrium phonon distribution along each direction in the momentum space with the temperature and the drift velocity depending on the direction; (ii) the slow transverse relaxation setting up equilibrium between different directions.Using the energy and momentum conservation and general principles of the irreversible thermodynamics we have derived the expression for the transverse relaxation operator. It appears to be a differential operator of the fourth order and depends on a function of the “phonon temperature” Θ that cannot be determined from the general consideration. We have calculated this function for the case of three-phonon collisions.Physical properties of the transverse relaxation operator are discussed and the corresponding boundary conditions are formulated. Several typical physical problems, both linear and nonlinear, which can be formulated in terms of the transverse relaxation operator, are enumerated. With the help of the diagram method the contribution of multiphonon collisions both in the longitudional and in the transverse relaxation is evaluated.     

Raman scattering studies of (GaP)n/(InP)n (n = 1, 1.7, 2) short‐period superlattice structures

We report Raman scattering from (GaP)_n/(InP)_n (n = 1, 1.7, 2) short‐period superlattice (SPS) structures to study the effect of lateral composition modulation (LCM) on the behavior of optical phonons. Cross‐sectional transmission electron microscope images revealed that LCM was formed with complex pattern in the n = 1.7 and n = 2 samples grown at 490 °C. Interestingly, both the InP‐ and the GaP‐like longitudinal optical (LO) phonon energies increased systematically as the number of monolayers was increased from n = 1 to n = 2. A significant broadening of the phonon line shapes was also observed for the n = 1.7 and n = 2 samples. In contrast, for samples grown at 425 °C, both the increase of the LO phonon energies and the broadening of the phonon line shapes were observed only when n = 1.7. Our results demonstrate that the optical phonons in the (GaP)_n/(InP)_n SPS structures are significantly affected in the occurrence of LCM related to the growth temperature and the number of monolayers.Copyright © 2009 John Wiley & Sons, Ltd.     

On the curve of the density of phonon states for cubic boron nitride (from the results of photoluminescence measurements)

The fine structure of the phonon wing associated with the zero-phonon line (ZPL) of the BN1 center in the cubic boron nitride is analyzed in comparison with the structure of the phonon wing of the luminescence center at 3.188 eV in diamond, the second-order Raman scattering spectrum, and the theoretically calculated densities of phonon states of the c-BN compound. Taking into account the similarity of the structures of the phonon wings in the spectra of the above centers and the previously made assumptions that the structure of the phonon wing of the center at 3.188 eV is due to the specific features in the density of phonon states of diamond, it is assumed that, in the observed density of phonon states of cubic boron nitride, the critical points are represented by the specific features of the structure of the phonon wing associated with the zero-phonon line (at 3.294 eV) of the BN1 luminescence center. In turn, these latter specific features coincide accurate to within 5–10cm^?1 with the theoretically calculated lattice vibrations of the c-BN compound and the experimental data obtained from the second-order Raman spectra.     

Zn0.76Cd0.24Se/ZnSe多量子阱的共振喇曼光谱

本文报道了在Zn0.76Cd0.24Se/ZnSe多量子阱(MQWs)中,用不同的Ar+激光线激发,观察到了共振增强的喇曼散射。首次在室温和77K的条件下,用Ar+的457.9nm谱线激发,观察到分别来自ZnSe垒层和Zn0.76Cd0.24Se阱层的限制纵光学声子模(LO)的喇曼散射,并对上述不同的光学模的起因进行了分析。     

A comment on the W(001) surface stability and reconstruction

Arguments are presented in favour of an additional softening which those changes of surface force constants that lead to a pronounced “soft” surface phonon mode (e.g. M₅) can invoke in the global surface phonon spectrum. This result is illustrated for the W, Mo and Cr (001) surface. Analysis of phonons of an isolated layer is used together with a “perturbation theorem”.     

Raman phonon anomalies in Sr(Fe1-xCox)2As2

Phonon anomalies have been reported in iron-pnictide superconductors indicating a diverse interplay between different orders in the materials.Here,we report Raman scattering measurements on Sr(Fe_1-xCo_x)₂As₂(x=0 and x=0.04)single crystals in the B;symmetry with respect to a 1 Fe unit cell.Upon cooling,we observe a larger split(13 cm;)of Eg Raman phonon modes pertaining to in-plane Fe and As displacements as the crystals undergo the tetragonal-toorthorhombic structural phase transition,although a considerable split(9 cm;)has been reported in BaFe_1-xCo_x)₂As₂.Furthermore,the splitting of E;phonon modes is strongly reduced upon doping.We perform an order-parameter analysis revealing a similar doping dependence of E;phonon splitting as reported in other compounds of the 122 family,indicating these phonon anomalies widely exist in 122 iron-based superconductors and might share the same mechanisms.     

Phonon softening,chaotic motion,and order-disorder transition in Sn/Ge(111)

The phonon dynamics of the Sn/Ge(111) interface is studied using high-resolution helium atom scattering and first-principles calculations. At room temperature we observe a phonon softening at the Kmacr; point in the (sqrt[3]xsqrt[3])R30 degrees phase, associated with the stabilization of a (3x3) phase at low temperature. That phonon band is split into three branches in the (3x3) phase. We analyze the character of these phonons and find out that the low- and room-temperature modes are connected via a chaotic motion of the Sn atoms. The system is shown to present an order-disorder transition.     

Isotopic phonon effects in LaB(6)-LaB(6) do not possess cubic symmetry and show a non-random isotope distribution

The isotopic phonon effects in LaB(6) are investigated on the Raman spectra of a series of high-quality single crystals with systematically varied contents of (10)B and (11)B isotopes. A detailed group theoretical analysis enlightens the correlation between distortions of the B(6) octahedra and the splitting or broadening of phonon modes. It is evident that LaB(6) does not have cubic symmetry as assumed so far. A further symmetry reduction of the B(6) octahedra occurs in isotopically mixed crystals. There, the distribution of isotopes is not random as commonly assumed; the probability of associating equal isotopes increases with their mass decreasing.     

Kapitza phonon transmission from clean H-silicon(111) surfaces into liquid helium

We have studied the phonon transmission from ultraclean Si(111) surfaces into liquid helium by the phonon pulse technique. Reflection experiments and angular resolving transmission experiments were performed to measure the absolute value of the transmission coefficient and its dependence on the phonon emission angle into the solid. Clean samples etched conventionally in dilute HF show a significant anomalous transmission. An additional etch step in highly buffered HF (i.e., NH₄F) with a pH-value of 7.8 reduces the transmission coefficient drastically. Local inhomogeneities of the transmission coefficient caused by the deposition of water molecules on the surface could be visualized by the enhanced transmission. We found that the observed anomalous transmission is caused by mass defects.     

用嵌入原子方法研究Cu(100)面声子色散

本文采用基于密度泛函理论发展的嵌入原子方法,推导了由半经验函数嵌入能和排斥势所表达的表面晶格动力学矩阵公式,以CU(100)面为例,得到了该面三个主要对称方向的色散关系.其中,沿ΓX方向的瑞利声子色散曲线与新近的电子能量损失谱所得实验结果相比,符合较好.文中还讨论了一些表面模的局域程度以及振动方式. 关键词：     

Elastic,vibrational, and thermodynamic properties of Sr_(10)(PO_4)_6F_2 and Ca_(10)(PO_4)_6F_2 from first principles

The electronic, elastic, vibrational, and thermodynamic properties of Sr_(10)(PO_4)_6F_2(Sr-FAP) and Ca_(10)(PO_4)_6F_2(CaFAP) are systematically investigated by the first-principles calculations. The calculated electronic band structure indicates that the Sr-FAP and Ca-FAP are insulator materials with the indirect band gap of 5.273 eV and 5.592 eV, respectively. The elastic constants are obtained by the "stress–strain" method, and elastic modulus are further evaluated and discussed. The vibrational properties, including the phonon dispersion curves, the phonon density of states, the Born effective charge, and associated longitudinal optical and transverse optical(LO–TO) splitting of optical modes, as well as the phonon frequencies at zone-center are obtained within the linear-response approach. Substitution of Ca by Sr causes phonon frequencies to shift to lower values as expected due to the mass effect. Additionally, some phonon-related thermodynamic properties, such as Helmholtz free energy F, internal energy E, entropy S, and specific heat C_V of Sr-FAP and Ca-FAP are predicted with the harmonic approximation. The present calculated results of two apatites are consistent with the reported experimental and theoretical results.     

静压下(CdTe)_2(ZnTe)_4-ZnTe多量子阱结构的多声子共振拉曼散射

用加静高压的方法改变光学能隙来实现共振条件。在以(CdTe)_2(ZnTe)_4短周期超晶格为阱层,(ZnTe)_(4)为垒层的多量子阱结构中观察到高达四阶的类 ZnTe 纵光学声子模的多声子共振拉曼散射。通过对拉曼位移随压力变化的分析,发现在与(CdTe)_2(ZnTe)_4短周期超晶格共振时测得的类ZnTe 纵光学声子模的频率比与 ZnTe 势垒层共振时测得的 ZnTe 纵光学声子模的频率低4cm~(-1)。并将它归结为在短周期超品格中纵光学声子模的限制效应。在与短周期超品格严格的2LO 声子出射共振条件下观察到了类 CdTe 的2LO 声子的共振拉曼峰。