Study on lattice vibrational properties and Raman spectra of Bi_2Te_3 based on density-functional perturbation theory

We present a variational density-functional perturbation theory(DFPT) to investigate the lattice dynamics and vibrational properties of single crystal bismuth telluride material. The phonon dispersion curves and phonon density of states(DOS) of the material were obtained. The phonon dispersions are divided into two fields by a phonon gap. In the lower field,atomic vibrations of both Bi and Te contribute to the DOS. In the higher field, most contributions come from Te atoms. The calculated Born effective charges and dielectric constants reveal a great anisotropy in the crystal. The largest Born effective charge generates a significant dynamic charge transferring along the c axis. By DFPT calculation, the greatest LO–TO splitting takes place in the infrared phonon modes and reaches 1.7 THz in the Brillouin zone center. The Raman spectra and peaks corresponding to respective atomic vibration modes were found to be in good agreement with the experimental data.     

A b initio calculation of the growth of Te nanorods and Bi2Te3 nanoplatelets

In this paper the growth mechanism of a Te/Bi2Te3 novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te （001） surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te （110）. This energy difference makes the preferential growth direction along the 〈 001 〉 direction. In addition, the higher surface energy of Bi2Te3 （110） and the lattice misfit between crystalline Bi2We3 and Te along 〈 001 〉 direction are considered to explain the growth of the Bi2Te3 nanoplatelets, in which Volmer-Weber model is used. The theoretical results are in agreement with experimental observation.     

Ab-initio density functional theory study of a WO3 NHa-sensing mechanism

WO3 bulk and various surfaces are studied by an ab-initio density functional theory technique. The band structures and electronic density states of WO3 bulk are investigated. The surface energies of different WO3 surfaces are compared and then the （002） surface with minimum energy is computed for its NH3 sensing mechanism which explains the results in the experiments. Three adsorption sites are considered. According to the comparisons of the energy and the charge change between before and after adsorption in the optimal adsorption site Olc, the NH3 sensing mechanism is obtained.     

First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF_3

The structural, electronic, and optical properties of cubic perovskite NaMgF3 are calculated by plane-wave pseudopo- tential density functional theory. The calculated lattice constant a0, bulk modulus B0, and the derivative of bulk modulus B~ are 3.872/~, 78.2 GPa, and 3.97, respectively. The results are in good agreement with the available experimental and theo- retical values. The electronic structure shows that cubic NaMgF3 is an indirect insulator with a wide forbidden band gap of Eg = 5.90 eV. The contribution of the different bands is analyzed by total and partial density of states curves. Population analysis of NaMgF3 indicates that there is strong ionic bonding in the MgF2 unit, and a mixture of ionic and weak covalent bonding in the NaF unit. Calculations of dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, optical reflectivity, and conductivity are also performed in the energy range 0 to 70 eV.     

Na decorated B6 cluster and its hydrogen storage properties

The structures and hydrogen storage properties of sodium atoms decorated B6 clusters are investigated by the B3LYP method with a 6-311＋G （d, p） basis set. For NamB6 （m = 1-3） clusters, Na atoms are always inclined to separate far enough from each other and not cluster together on a B6 cluster surface so that each Na atom has sufficient space to bind hydrogen molecules. The hydrogen storage gravimetric density of a two Na atoms decorated B6 cluster is 17.91 wt% with an adsorption energy per H2 molecule （AAE/H2） of 0.6851 kcal.mo1^-1. The appropriate AAE/H2 and preferable gravimetric density of the two Na atoms decorated B6 cluster complex indicate that it is feasible for hydrogen storage application in ambient conditions.     

Bi2Te3-xSex(x≤3)同晶化合物电子结构的第一性原理研究

本文采用基于密度泛函理论的第一性原理全势能线性缀加平面波方法(FLAPW),分析了Bi₂Te_3-xSe_x体系中各原子自旋轨道耦合(SOI)的p_1/2修正对体系性质的影响,并对Bi₂Te_3-xSe_x(x≤3)同晶化合物的电子特性进行系统的理论研究,首次计算出Bi₂S 关键词： 2Te_3-xSe_x(x≤3)同晶化合物')" href="#">Bi₂Te_3-xSe_x(x≤3)同晶化合物 第一性原理 电子结构 自旋轨道耦合     

A density functional theory structures,stabilities, and study on size-dependent electronic properties of bimetallic MnAgm （M=Na,Li; n ＋ m ≤ 7） clusters

The equilibrium geometries, relative stabilities, and electronic properties of MnAgm（M=Na, Li; n ＋ m ≤ 7） as well as pure Agn, Nan, Lin （n ≤ 7） clusters are systematically investigated by means of the density functional theory. The optimized geometries reveal that for 2 ≤ n ≤ 7, there are significant similarities in geometry among pure Agn, Nan, and Lin clusters, and the transitions from planar to three-dimensional configurations occur at n = 7, 7, and 6, respectively. In contrast, the first three-dimensional （3D） structures are observed at n ＋ m = 5 for both NanAgm and LinAgm clusters. When n ＋ m ≥5, a striking feature is that the trigonal bipyramid becomes the main subunit of LinAgm. Furthermore, dramatic odd-even alternative behaviours are obtained in the fragmentation energies, secondorder difference energies, highest occupied and lowest unoccupied molecular orbital energy gaps, and chemical hardness for both pure and doped clusters. The analytic results exhibit that clusters with an even electronic configuration （2, 4, 6） possess the weakest chemical reactivity and more enhanced stability.     

Ferromagnetism on a paramagnetic host background in cobalt-doped Bi_2Se_3 topological insulator

Cobalt-doped Bi2Se3topological insulators have been grown though melt-grown reaction. The Bi2Se3matrix is diamagnetic and doped sample is a superposition of ferromagnetism(FM) and paramagnetism(PM) behavior at low temperature. The values of MSmol, Hc, and Mr increase as the Co concentration increases. Two possible explanations have been proposed for the origin of ferromagnetism in Co-doped Bi2Se3. One is the magnetic ordering from nanoclusters of Co–Se compound in the crystals, and the other is Ruderman–Kittel–Kasuya–Yosida(RKKY) interaction between magnetic impurities.     

Subsolidus phase relation in the Bi2O3-Fe203-La2O3 system

Bismuth-containing semiconductor material is a hot topic in photocatalysts because of its effective absorption under the visible light. In this paper, we expect to explore a new bismuth-based photocatalyst by studying the subsolidus phase relations of the Bi2O3-Fe2O3-La2O3 system. The X-ray diffraction data shows that in this ternary system the ternary compound does not exist, while seven binary compounds （including one solid solution series Bi1-xLaxO1.5 with 0.167 〈 x 〈 0.339） are obtained and eight compatibility triangles are determined.     

Electronic structure of twinned ZnS nanowire

The electronic properties of twinned ZnS nanowires （NWs） with different diameters were investigated based on first-principles calculations. The energy band structures, projected density of states and the spatial distributions of the bottom of conduction band and the top of the valence band were presented. The results show that the twinned nanowires exhibit a semiconducting character and the band gap decreases with increasing nanowire diameter due to quantum confinement effects. The valence band maximum and conduction band minimum originate mainly from the S-p and Zn-s orbitals at the core of the nanowires, respectively, which was confirmed by their spatial charge density distribution. We also found that no heterostructure is formed in the twinned ZnS NWs since the valence band maximum and conduction band minimum states are distributed along the NW axis uniformly. We suggest that the hexagonal （2H） stacking inside the cubic （3C） stacking has no effect on the electronic properties of thin ZnS NWs.     

Structural,electronic and magnetic properties of the Mn-Ni(110) c(2×2) surface alloy

<正>Using first-principles total energy method,we study the structural,the electronic and the magnetic properties of the MnNi(110) c(2×2) surface alloy.Paramagnetic,ferromagnetic,and antiferromagnetic surfaces in the top layer and the second layer are considered.It turns out that the substitutional alloy in the outermost layer with ferromagnetic surface is the most stable in all cases.The buckling of the Mn-Ni(110) c(2×2) surface alloy in the top layer is as large as 0.26 A(1 A=0.1 nm) and the weak rippling is 0.038 A in the third layer,in excellent agreement with experimental results.It is proved that the magnetism of Mn can stabilize this surface alloy.Electronic structures show a large magnetic splitting for the Mn atom,which is slightly higher than that of Mn-Ni(100) c(2×2) surface alloy(3.41 eV) due to the higher magnetic moment.A large magnetic moment for the Mn atom is predicted to be 3.81μB.We suggest the ferromagnetic order of the Mn moments and the ferromagnetic coupling to the Ni substrate,which confirms the experimental results.The magnetism of Mn is identified as the driving force of the large buckling and the work-function change.The comparison with the other magnetic surface alloys is also presented and some trends are predicted.     

Electronic and Optical Properties of Rock-Salt AIN under High Pressure via First-Principles Analysis

Electronic and optical properties of rock-salt AIN under high pressure are investigated by first -principles method based on the plane-wave basis set. Analysis of band structures suggests that the rock-salt AIN has an indirect gap of 4.53 eV, which is in good agreement with other results. By investigating the effects of pressure on the energy gap, the different movement of conduction band at X point below and above 22.5 GPa is predicted. The optical properties including dielectric function, absorption, reflectivity, and refractive index are also calculated and analyzed. It is found that the rock-salt AIN is transparent from the partially ultra-violet to the visible light area and hardly does the transparence affected by the pressure. Furthermore, the curve of optical spectrum will shift to high energy area （blue shift） with increasing pressure.     

Iron trichloride as oxidizer in acid slurry for chemical mechanical polishing of Ge2Sb2Te5

The effect of iron trichloride （FeC13） on chemical mechanical polishing （CMP） of Ge2Sb2Te5 （GST） film is inves- tigated in this paper. The polishing rate of GST increases from 38 nm/min to 144 nm/min when the FeC13 concentration changes from 0.01 wt% to 0.15 wt%, which is much faster than 20 nm/min for the 1 wt% H2O2-based slurry. This polish- ing rate trends are inversely correlated with the contact angle data of FeCl3-based slurry on the GST film surface. Thus, it is hypothesized that the hydrophilicity of the GST film surface is associated with the polishing rate during CMP. Atomic force microscope （AFM） and optical microscope （OM） are used to characterize the surface quality after CMP. The chemical mechanism is studied by potentiodynamic measurements such as Ecorr and Icorr to analyze chemical reaction between FeCl3 and GST surface. Finally, it is verified that slurry with FeCl3 has no influence on the electrical property of the post-CMP GST film by the resistivity-temperature （RT） tests.     

Elastic and Thermodynamic Properties of CdSe from First-Principles Calculations

The lattice parameters, bulk modulus, phase transition pressure, and temperature dependencies of the elastic constants cij of CdSe are investigated by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of Density Functional Theory （DFT）. It is found that the phase transitions from the ZB structure to the RS structure and from WZ structure to RS structure are 2.2 GPa and 2.8 GPa, respectively. Our results agree well with the available experimental data and other theoretical results. The aggregate elastic modulus （B, G, E, A ）, the Poisson＇s ratio （v）, the Griuneisen parameter （γ）, the Debye temperature θD on pressure and temperature are also successfully obtained.     

Time-dependent density functional theoretical studies on the photo-induced dynamics of an HCI molecule encapsulated in C60 under femtosecond laser pulses

By using first-principles simulations based on time-dependent density functional theory, the chemical reaction of an HCl molecule encapsulated in C60 induced by femtosecond laser pulses is observed. The H atom starts to leave the Cl atom and is reflected by the C60 wall. The coherent nuclear dynamic behaviors of bond breakage and recombination of the HCl molecule occurring in both polarized parallel and perpendicular to the H-Cl bond axis are investigated. The radial oscillation is also found in the two polarization directions of the laser pulse. The relaxation time of the H-Cl bond lengths in transverse polarization is slow in comparison with that in longitudinal polarization. Those results are important for studying the dynamics of the chemical bond at an atomic level.     

Hybrid density functional studies of cadmium vacancy in CdTe

The intrinsic defect of cadmium vacancy （Vcd） in cadmium telluride （CdTe） has been studied by first-principles cal- culations using potentials with both the screened hybrid functional of Heyd, Scuseria, and Ernzerhof （HSE） approximation and the generalized gradient approximation of the Perdew-Burke-Ernzerhof form （PBE-GGA）. Both results show that the Ta structure of the Vctl defect for different charges is the most stable structure as compared with the distorted C3v structure with one hole localized at one of the four nearest Te atoms. This indicates that the John-Teller distortion （C3v） structure may be unstable in bulk CdTe crystal. The reason likely lies in the delocalized resonance nature of the t2 state of the Vcd defect. Moreover, the formation energy obtained by the HSE method is about 0.6-0.8 eV larger than that obtained by the PBE method. The transition levels calculated by the PBE method and the HSE method are similar and well consistent with the experimental results.     

First-principles calculations of structural,electronic, and thermodynamic properties of ZnO_(1-x)S_x alloys

In this study the pseudo-potential method is used to investigate the structural, electronic, and thermodynamic proper- ties of ZnOl_xSx semiconductor materials. The results show that the electronic properties are found to be improved when calculated by using LDA ~ U functional as compared with local density approximation （LDA）. At various concentrations the ground-state properties are determined for bulk materials ZnO, ZnS, and their tertiary alloys in cubic zinc-blende phase. From the results, a minor difference is observed between the lattice parameters from Vegard＇s law and other calculated results, which may be due to the large mismatch between lattice parameters of binary compounds ZnO and ZnS. A small deviation in the bulk modulus from linear concentration dependence is also observed for each of these alloys. The ther- modynamic properties, including the phonon contribution to Helmholtz free energy △F, phonon contribution to internal energy △E, and specific iheat at constant-volume Cv, are calculated within quasi-harmonic approximation based on the calculated phonon dispersion relations.     

Density functional study of Bi2Te3 and Bi4Te6 molecules

Results of a density functional study for the molecules Bi₂Te₃ and Bi₄Te₆ are reported here. For Bi₂Te₃, calculations yield eight stable conformations. For Bi₄Te₆, eight stable isomers are identified. Equilibrium geometries, adiabatic ionisation potentials, atomisation energies, and vibrational bands are estimated. The lowest energy conformations in both cases are clusters of C_s symmetry with all Te atoms two-fold coordinated and all Bi atoms three-fold coordinated. The predicted low energy conformation for Bi₄Te₆ has alternating rows of Bi and Te atoms. This molecule seems a reasonable precursor to solid bismuth telluride, which has alternating Bi and Te layers.     

Structural,electronic, and magnetic properties of boron cluster anions doped with aluminum：BnAl-（2〈n〈9）

The geometrical structures, relative stabilities, electronic and magnetic properties of small BnAl-（2〈n〈9）clusters are systematicalyy investigated by using the first-principles density functional theory. The results show that the A1 atom prefers to reside either on the outer-side or above the surface, but not in the centre of the clusters in all of the most stable BnAl-（2〈n〈9） isomers and the one excess electron is strong enough to modify the geometries of some specific sizes of the neutral clusters. All the results of the analysis for the fragmentation energies, the second-order difference of energies, and the highest occupied-lowest unoccupied molecular orbital energy gaps show that B4A1- and B8A1- clusters each have a higher relative stability. Especially, the BsA1-cluster has the most enhanced chemical stability. Furthermore, both the local magnetic moments and the total magnetic moments display a pronounced oddeven oscillation with the number of boron atoms, and the magnetic effects arise mainly from the boron atoms except for the B7A1- and BgA1- clusters.     

Physical properties of FePt nanocomposite doped with Ag atoms:First-principles study

L10FePt nanocomposite with high magnetocrystalline anisotropy energy has been extensively investigated in the fields of ultra-high density magnetic recording media. However, the order–disorder transition temperature of the nanocomposite is higher than 600℃, which is a disadvantage for the use of the material due to the sustained growth of FePt grain under the temperature. To address the problem, addition of Ag atoms has been proposed, but the magnetic properties of the doped system are still unclear so far. Here in this paper, we use first-principles method to study the lattice parameters,formation energy, electronic structure, atomic magnetic moment and order–disorder transition temperature of L10FePt with Ag atom doping. The results show that the formation energy of a Ag atom substituting for a Pt site is 1.309 eV, which is lower than that of substituting for an Fe site 1.346 eV. The formation energy of substituting for the two nearest Pt sites is2.560 eV lower than that of substituting for the further sites 2.621 eV, which indicates that Ag dopants tend to segregate L10FePt. The special quasirandom structures(SQSs) for the pure FePt and the FePt doped with two Ag atoms at the stable Pt sites show that the order–disorder transition temperatures are 1377℃ and 600℃, respectively, suggesting that the transition temperature can be reduced with Ag atom, and therefore the FePt grain growth is suppressed. The saturation magnetizations of the pure FePt and the two Ag atoms doped FePt are 1083 emu/cc and 1062 emu/cc, respectively,indicating that the magnetic property of the doped system is almost unchanged.