First-principles prediction of an intrinsic half-metallic graphitic hydrogenated carbon nitride

The electronic properties of an experimentally realized graphitic carbon nitride (g-C₃N₃) layer has been studied via first-principles calculations. Unlike the recently reported ferromagnetic g-C₄N₃ structure, the g-C₃N₃ system is nonmagnetic. Based on the two-dimensional g-C₃N₃ structure, we predicts a new graphitic hydrogenated carbon nitride (g-H₃C₃N₃) for the first time, which shows 100% half-metallic property around Fermi energy. It would be a kind of important material in spintronics if it could be synthesized experimentally in the future.     

Al2O3Hx(x=1—3)分子团簇的结构与光谱研究

用密度泛函理论(DFT)的B3lyp方法在6-311++g(d,p)水平上对Al₂O₃H_x(x=1—3)分子的几何构型, 电子结构, 振动频率等性质进行了系统研究. 并给出了它们可能基态结构的总能量(E_T), 零点能(E_z), 摩尔热容(C_v), 标准熵(S), 原子化能(ΔE_m), 垂直电离能(IP)及垂直电子亲和能(E_A). Al₂O₃H和Al₂O₃H₂分子可能的基态的几何构型都为平面结构. Al₂O₃H₃的两个可能为基态的几何构型都是在立体Al₂O₃(D_3h)的几何结构基础上加三个氢原子构成. 这三个分子的能量最低结构为Al₂O₃H(²A′)C_s, Al₂O₃H₂(¹A′) C_s, Al₂O₃H₃ (²A) C₁.     

Hydrogen adsorption in microporous alkali-doped carbons (activated carbon and single wall nanotubes)

Adsorption of hydrogen gas was tested in microporous doped carbons: activated carbon (1600 m²/g) and single wall carbon nanotubes (SWNTs). The isotherms of adsorption of LiC₁₈ and KC₂₄ doped microporous activated carbons were determined in the range [0–30 bar] at room temperature and 77 K. The chemisorption ratio observed at room temperature increases with increasing the alkali/carbon rate. The isotherm profiles of doped activated carbon at 77 K show no clear enhancement of the sorption ratio compared to the raw activated carbon.The adsorption sites of potassium doped SWNTs with closed end were determined by neutron diffraction experiment using deuterium gas. The K-doped SWNTs were found only slightly intercalated by K ions so that empty cavities are preserved in between the tubes. At room temperature, the chemisorption of deuterium was not observed in doped SWNTs bundles, but only in the KC₈ graphite intercalation compound impurities. At low temperature, the isotherms analysis and neutron diffraction experiments have shown that D₂ molecules are physisorbed in the free interstitial voids in between the tubes within the bundles.     

Strain-dependent electronic and magnetic of Co-doped monolayer of WSe2

We perform first-principles calculation to investigate electronic and magnetic properties of Co-doped WSe₂ monolayer with strains from −10% to 10%. We find that Co can induce magnetic moment about 0.894 μ_B, the Co-doped WSe₂ monolayer is a magnetic semiconductor material without strain. The doped system shows half-metallic properties under tensile strain, and the largest half-metal gap is 0.147 eV at 8% strain. The magnetic moment (0.894 μ_B) increases slightly from 0% to 6%, and jumps into about 3 μ_B at 8% and 10%, which presents high-spin state configurations. When we applied compressive strain, the doped system shows a half-metallic feature at −2% strain, and the magnetic moment jumps into 1.623 μ_B at −4% strain, almost two times as the original moment 0.894 μ_B at 0% strain. The magnetic moment vanishes at −7% strain. The Co-doped WSe₂ can endure strain from −6% to 10%. Strain changes the redistribution of charges and magnetic moment. Our calculation results show that the Co-doped WSe₂ monolayer can transform from magnetic semiconductor to half-metallic material under strain.     

Pressure effect on structural,electronic optical and thermodynamic properties of cubic AlxIn1-xP: a first-principles study

ABSTRACT

First-principles total energy calculations have been performed using the full potential linearised augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code based on the density functional theory (DFT) to investigate the Al-doping effects on the structural, electronic and optical properties of Al_xIn_1-xP ternary alloys in the zinc-blende (ZB) phase. Different approximations of exchange-correlations energy were used such as the local density approximation (LDA), the generalised gradient approximation within parameterisation of Perdew–Burke–Ernzerhof (PBE-GGA), and the Wu-Cohen (WC-GGA). In addition, we have calculated the band structures with high accuracy using the Tran-Blaha modified Becke–Johnson (TB-mBJ) approach. The pressure dependence of the electronic and optical properties of binary AlP, InP compounds and their related ternary alloys Al_xIn_1-xP were also investigated under hydrostatic pressure for (P?=?0.0, 5.0,10.0, 15.0, 20.0, 25.0?GPa), where it is found that InP compound change from direct to indirect band gap for P?≥?9.16?GPa. Furthermore, we have calculated the thermodynamic properties of InP and AlP binary compounds as well as the Al_xIn_1-xP solid solutions, where the quasi-harmonic Debye model has been employed to predict the pressure and temperature dependent Gibbs free energy, heat capacity, Debye temperature and entropy.     

不同剂量C离子注入Si单晶中Si1-xCx合金的形成及其特征

室温下在单晶Si中注入(0.6—1.5)%的C原子,利用高温退火固相外延了Si_1-xC_x合金,研究了不同注入剂量下Si_1-xC_x合金的形成及其特征.如果注入C原子的浓度小于0.6%,在850—950℃退火过程中,C原子容易与注入产生的损伤缺陷结合,难于形成Si_1-xC_x合金相.随注入C原子含量的增加,C原子几乎全部进入晶格位置形成Si_1-xC_{x 关键词： 1-x}C_x合金')" href="#">Si_1-xC_x合金 离子注入 固相外延     

Combined experimental and theoretical study of small aluminum oxygen clusters

We report a combined experimental and computational investigation of small Al_nO_m species (n ≤20, m ≤ 12), produced in a laser vaporization cluster source. The oxygen content in the clusters was tuned by varying the oxygen concentration in the carrier gas. Ionization energies are bracketed using different ionizing photon energies in the energy range between 5.37 and 7.89 eV. Among the singly doped Al_nO species, Al₃O and Al₁₅O are found to have relatively low ionization energies, which can be related to the magic character of the corresponding cations. Peculiarly low ionization energies also are observed for specific oxygen rich species (m > 1), suggesting the formation of ionically bound subunits. The structures and ionization energies of singly doped Al_nO^0,+ (n = 1 - 7) clusters were determined using density functional theory (B3LYP/6-311+G(d)). Electronic supplementary material Supplementary Online Material     

First principles study the ferromagnetic properties and electronic structure of boron doped ZnSe

Using the full-potential linearized augmented plane wave method with generalized gradient approximation, the magnetic properties and the electronic structure of the boron-doped ZnSe (zinc blende phase) are investigated. Spin polarization calculations show the magnetic moment of the 64-atoms supercell containing one B_Se (B_Zn) is 3.00 (0.015) μ_B. The density of states indicates the magnetic moments of the B_Se doped configuration mainly come from the doped boron atoms and a few from its neighboring zinc atoms. The ferromagnetic and antiferromagnetic calculations for several doped configurations suggest B_Se could induce stable ferromagnetic ground state in ZnSe hosts and ferromagnetic couplings exist between the doped boron atoms. Electronic structures show that B_Se is p-type ferromagnetic semiconductor and hole-mediated double exchange is responsible for the ferromagnetism, while the B_Zn doped configuration is n-type semiconductor. Relative shallow acceptor and donor levels indicate boron-doped ZnSe is ionized easily at working temperatures.     

First-principles study of ferromagnetism in N doped TiO2 and TiO

N doped TiO is nonmagnetic, in which spin-split impurity states are not induced near the Fermi energy (E_F) by N dopant. N doped TiO₂ along with transition-metal (TM) doped TiO is magnetic, in which spin-split impurity states are induced across E_F. The magnetic moment is determined by the 3d4s electron configurations and the valence states of TM-dopant ions when they substitute Ti. Hence, the origin of ferromagnetism of N doped TiO₂ and TiO is not closely related to the width of the band gaps of host oxides, but would be crucially related to that if the dopant can induce spin-split impurity states near E_F.     

Light emission from a-Si:C:O:H films fabricated by C2F6 and O2/C2F6 plasma treating silicone oil liquid

Amorphous Si:C:O:H films were fabricated at low temperature by C₂F₆ and O₂/C₂F₆ plasma treating silicone oil liquid. The a-Si:C:O:H films fabricated by C₂F₆ plasma treatment exhibited white photoluminescence at room temperature, while that by O₂/C₂F₆ plasma treatment exhibited blue photoluminescence. Fourier transformed infrared spectroscopy and Raman spectroscopy studies showed that the sp³ and sp² hybridized carbons, SiC bond, SiO bond and carbon-related defects in a-Si:C:O:H films correlated with photoluminescence. It is suggested that the blue emission at 469 nm was related to the sp³ and sp² hybridized carbons, SiC bond, carbon dangling bonds as well as SiO short chains and small clusters, while the light emitting at 554 nm was related to the carbon-related defects.     

Electron attachment to doped helium droplets: C60 -, (C60)2 -, and C60D2O- anions

Helium nanodroplets, formed in a supersonic expansion, are doped with C₆₀ in a pickup cell. In some experiments, they are co-doped with water. Electrons are attached to the doped droplets; the yield of anions is recorded as a function of electron energy. The C₆₀ ^- yield extends to much higher energies than in experiments involving isolated, hot fullerenes; we attribute the difference to the low temperature of the neutral precursors and the efficient cooling of the nascent anions by the helium droplet, which quench thermally activated autodetachment. The yields of (C₆₀)₂ ^- and C₆₀D₂O^- anions reveal another important factor, namely depletion of the anion signal by dissociation which is energetically more facile than autodetachment.     

Angular Distribution of Hyperfine Magnetic Field in Fe3O4 and Fe66Ni34 from Mössbauer Polarimetry

Nuclear resonance studies of the two different types impurity doped potassium hexachloro-stannates, the isomorphic system such as (K–Rb)₂SnCl₆ and K₂(Sn–Re)Cl₆ and the nonisomorphic system K₂SnCl₆:Al³⁺ in the high temperature cubic phase revealed contrasting features with one the other characterized by static in the former and dynamic feature in the latter case respectively. The resonance spectra of the nonisomorphic system indicate additionally a sign of the local structural transition above the conventional structural phase transition temperature. This seems to be triggered by the ligand-deficient octahedral defects and can be explained in terms of the enhanced activity of the octahedral defects for the hindered rotation.     

Defect formation in a carbon onion upon irradiation with Ar ions

The interaction of an Ar ion with a C₆₀@C₂₄₀@C₅₄₀ carbon onion and an Ar ion beam with a C₆₀@C₂₄₀@C₅₄₀@C₉₆₀ carbon onion are studied by molecular dynamics. The energy threshold for the formation of a vacancy in a pentagon of the onion fullerene shell is examined in two temperature regimes (300 and 1000 K). The main types of defects formed in the onion structure at various incident ion energies are detected and described. It is shown that the pentagonal cycles with their nearest environment are the least stable regions in the carbon onion under irradiation. The results obtained provide direct confirmation of the possibility of formation of a diamond structure upon ion irradiation of carbon onions.     

Correlation between energy positions of deep intrinsic point-defect levels and a limiting fermi level in irradiated III–V semiconductors

The energy levels of neutral anion (V_A) and cation (V_C) vacancies and antisite defects are calculated for the anion C_A and cation A_C sublattices of III–V semiconductors. An averaged energy level position for these defects is estimated to be E_av ^abs = 4.9 eV. The position coincides with the local charge electroneutrality level. It is shown that the case, where the total energies of formation of V_A, V_C and antisite C_A, A_C defects in the sublattices of binary semiconductors are similar, corresponds to the point-defect equilibrium condition and stabilization of the Fermi level in the proximity of the local charge electroneutrality level. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 17–22, May, 2007.     

Magnetism of single-walled silicon carbide nanotubes doped by boron,nitrogen and oxygen

We calculated, using spin polarized density functional theory, the electronic properties of zigzag (10,0) and armchair (6,6) semiconductor silicon carbide nanotubes (SiCNTs) doped once at the time with boron, nitrogen, and oxygen. We have looked at the two possible scenarios where the guest atom X (B, N, O), replaces the silicon X_Si, or the carbon atom X_C, in the unit cell. We found that in the case of one atom B @ SiCNT replacing a carbon atom position annotated by B_C exhibits a magnetic moment of 1 μ_B/cell in both zigzag and armchair nanotubes. Also, B replacing Si, (B_Si), induce a magnetic moment of 0.46 μ_B/cell in the zigzag (10,0) but no magnetic moment in armchair (6,6). For N substitution; (N_C) and (N_Si) each case induce a magnetic moment of 1 μ_B/cell in armchair (6,6), while N_Si give rise to 0.75 μ_B/cell in zigzag (10,0) and no magnetic moment for N_C. In contrast the case of O_C and O_Si did not produce any net magnetic moment in both zigzag and armchair geometries.     

Physical and magnetic properties of highly aluminum doped strontium ferrite nanoparticles prepared by auto-combustion route

Highly Al³⁺ ion doped nanocrystalline SrFe_12−xAl_xO₁₉ (0≤x≤12), were prepared by the auto-combustion method and heat treated in air at 1100 °C for 12 h. The phase identification of the powders performed using x-ray diffraction show presence of high-purity hexaferrite phase and absence of any secondary phases. With Al³⁺ doping, the lattice parameters decrease due to smaller Al³⁺ ion replacing Fe³⁺ ions. Morphological analysis performed using transmission electron microscope show growth of needle shaped ferrites with high aspect ratio at Al³⁺ ion content exceeding x≥2. Al³⁺ substitution modifies saturation magnetization (M_S) and coercivity (H_C). The room temperature M_S values continuously reduced while H_C value increased to a maximum value of 18,100 Oe at x=4, which is an unprecedented increase (∼321%) in the coercivity as compared to pure Sr-Ferrite. However, at higher Al³⁺ content x>4, a decline in magnetization and coercivity has been observed. The magnetic results indicate that the best results for applications of this ferrite will be obtained with an iron deficiency in the stoichiometric formulation.     

New phase transition in LiKSO4

A subtle first order phase transition in LiKSO₄ has been discovered with the help of a temperature dependent study of the Raman intensity measurements of certain polar modes in different polarization configurations. The room temperature hexagonal C⁶₆ (P6₃) phase transforms to trigonal C⁴_3v (P31c) phase at 201°K while cooling; the reverse transformation (on heating) takes place at 242°K. The phase transition appears to be primarily associated with a cooperative reorientation of SO₄ tetrahedra in the crystal.     

Iminodiacetic acid doped ferroelectric triglycine sulphate crystal: Crystal growth and characterization

Single crystals of iminodiacetic acid (HN(CH₂COOH)₂) doped triglycine sulphate (IDATGS) crystals have been grown from aqueous solution containing 1-10 mol% of iminodiacetic acid at constant temperature by slow evaporation technique. The effects of different amounts of doping entities on the growth habit have been investigated. X-ray powder diffraction pattern for pure and doped TGS was collected to determine the lattice parameters. The grown crystals were subjected to Fourier transform infrared (FTIR) spectroscopy studies to find the presence of various functional groups qualitatively. The dielectric permittivity has been studied as a function of temperature. An increase in the transition temperature (49.2-49.7 °C) of IDATGS crystals is observed. The dielectric constant (ε′_max) of IDATGS crystals vary in the range 922-2410 compared to pure TGS (T_c=49.12 °C and ε′_max=3050). Curie Weiss constants C_p and C_f in the paraelectric and ferroelectric phases were determined. The transition temperature (T_c) is found to decrease with increase in dopant concentration. P-E hysteresis studies show the presence of internal bias field in the crystal. Piezoelectric measurements were also carried out at room temperature. Domain patterns on b-cut plates were observed using scanning electron microscope. The micro hardness studies reveal that the doped crystals are harder than the pure TGS crystals. The low dielectric constant, higher transition temperature, internal bias field and hardness suggest that IDATGS crystals could be a potential material for IR detectors.     

Equilibrium composition and the effective adiabatic exponent of a clustering carbon plasma

The equilibrium composition and the effective adiabatic exponent of a low-temperature carbon plasma containing eight components (C, C₂, C₃, C₄, C₅, C⁺, C₂⁺, and e) are calculated. The temperature and pressure ranges are found in which polyatomic clusters form in a gas flow. It is shown that the effective adiabatic exponent of the carbon plasma is a nonmonotonic function of temperature. In the parameter range where the plasma consists largely of polyatomic clusters, the adiabatic exponent is close to unity. It is noted that anomalously low values of the effective adiabatic exponent indicate a considerable concentration of polyatomic molecules in the plasma jet. Such values can be observed in experiments with a low-temperature carbon plasma flowing about bodies.     

Small chain approximation for the electronic structure of polyacetylene

It is demonstrated that many properties of interest for polyacetylene chains can be predicted on the basis of Hartree-Fock calculations on short model molecules. The equilibrium geometries, energies per C₂H₂ unit, and isomerization energies converge by a chain length of six or eight carbons. The ionization potential, band gaps, and band widths converge more slowly, but their limiting values can be obtained readily by extrapolating results of calculations on chains up to a length of eight carbons.