Microstructures and microwave dielectric properties of La1-xBx(Mg0.5Sn0.5)O3 ceramics

The microwave dielectric properties of La_1-xB_x(Mg_0.5Sn_0.5)O₃ ceramics were examined with a view to their exploitation for mobile communication. The La_1-xB_x(Mg_0.5Sn_0.5)O₃ ceramics were prepared by the conventional solid-state method with various sintering temperatures. The X-ray diffraction patterns of the La_0.995B_0.005(Mg_0.5Sn_0.5)O₃ ceramics revealed no significant variation of phase with sintering temperatures. A maximum apparent density of 6.58 g/cm³, a dielectric constant (ε_r) of 19.8, a quality factor (Q × f) of 41,800 GHz, and a temperature coefficient of resonant frequency (τ_f) of −86 ppm/°C were obtained for La_0.995B_0.005(Mg_0.5Sn_0.5)O₃ ceramics that were sintered at 1500 °C for 4 h.     

Magnetic properties and magnetoresistance effect of Y1-xGdxMn6Sn6 (x=0－1) compounds

The magnetic properties and magnetoresistance effect of Y_1-xGd_xMn₆Sn₆ (x=0－1) compounds have been investigated by magnetization and resistivity measurements in the applied field range (0－5 T). Compounds with x=0.4－1 display ferrimagnetic behaviours in the whole magnetic ordering temperature range, while compounds with x=0－0.2 display a field-induced metamagnetic transition, and the threshold fields decrease with increasing Gd content. The compounds with x=0.1－0.2 undergo an antiferromagnetic to ferromagnetic transition with increasing temperature. The cell-parameter a and c and cell-volume V of compounds (x=0－1) increase with increasing Gd content. It was found that the saturation magnetization M_s of the compounds (x=0.4－1) decreases, while the ordering points of the compounds (x=0－1)increase with increasing Gd content. A large MR effect was observed in the compound with x=0.2, and the maximum absolute value of MR at 5 K under 3 T is close to 19.3%.     

Magnetic properties of TbMn6Sn6-xGax (x=0.0－1.2) compounds

Effects of Ga substitution for Sn on the structure and magnetic properties of TbMn₆Sn_6-xGa_x (x=0.0－1.2) compounds have been investigated by means of x-ray diffraction, magnetization measurement and ¹¹⁹Sn M?ssbauer spectroscopy. The substitution of Ga for Sn results in a decrease in lattice constants and unit-cell volumes. The magnetic ordering temperature decreases monotonically with increasing Ga content from 423 K for x=0.0 to 390 K for x=1.2. At room temperature, the easy magnetization direction changes from the c-axis to the ab-plane. This variation implies that the substitution of Ga for Sn leads to a decrease in the c-axis anisotropy of the Tb sublattice. An increase in the non-magnetic Ga concentration results in a monotonic decrease of the spontaneous magnetization M_s at room temperature. Since there are three non-equivalent Sn sites, 2c (0.33, 0.67,0), 2d (0.33, 0.67,0.5) and 2e (0,0,0.34) in the TbMn₆Sn_6-xGa_x compounds, the ¹¹⁹Sn M?ssbauer spectra of the TbMn₆Sn₆ and TbMn₆Sn_5.4Ga_0.6 compounds can be fitted by three sextets. The hyperfine fields (HFs) decrease in the order of HF(2d)>HF(2e)>HF(2c), which is in agreement with the magnetic structure.     

Phase transition and thermodynamic properties of BiFeO3 from first-principles calculations

The first-principles projector-augmented wave method employing the quasi-harmonic Debye model,is applied to investigate the thermodynamic properties and the phase transition between the trigonal R3c structure and the orthorhombic Pnma structure.It is found that at ambient temperature,the phase transition from the trigonal R3c phase to the orthorhombic Pnma phase is a first-order antiferromagnetic-nonmagnetic and insulator-metal transition,and occurs at 10.56 GPa,which is in good agreement with experimental data.With increasing temperature,the transition pressure decreases almost linearly.Moreover,the thermodynamic properties including Grneisen parameter,heat capacity,entropy,and the dependences of thermal expansion coefficient on temperature and pressure are also obtained.     

Structural, elastic, electronic and magnetic properties of ThCr2Si2 from first-principles calculations

The tetragonal (s.g. I4/mmm; #139) ThCr₂Si₂ is widely known as a structural type of the broad family of the so-called 122-like ternary phases which includes now more than 800 members. Among them the superconducting iron-pnictides (discovered in 2008, -earth metals) and the newest superconducting iron-chalcogenides (discovered in 2010, metals) have attracted recently enormous interest in this class of materials. Meanwhile, the data about the electronic, magnetic, and elastic properties of the ThCr₂Si₂ phase itself are still practically absent. Here, by means of first-principles calculations, the optimized structural parameters, spin ordering of the magnetic ground state, independent elastic constants, bulk, shear, and Young’s moduli, elastic anisotropy indexes, total and partial densities of states, and inter-atomic bonding picture for ThCr₂Si₂ were obtained for the first time and analyzed in comparison with the aforementioned most popular 122-like systems and .     

First-principles study of structrural and corrected band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO systems

A first-principles method based on density functional theory(DFT),a generalized gradient approximation(GGA),and a projector-augmented wave(PAW) are used to study the structual and band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO(0 ≤x≤1) ternary alloys.By taking into account all of the possible structures,the band gaps of Zn1-xCdxO and Zn1-xMgxO alloys are corrected and compared with experimental data.     

Elastic and thermodynamic properties of c-BN from first-principles calculations

The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter (HGH) type in the frame of local density approximation and using the quasi-harmonic Debye model, separately. Moreover, the dependences of the normalized volume V/V₀ on pressure P, as well as the bulk modulus B, the thermal expansion α, and the heat capacity C_V on pressure P and temperature T are also successfully obtained.     

Structural properties of Bi1-xLaxFeO3 studied by micro-Raman scattering

This paper reports that La-doped BiFeO 3(Bi1-x La x FeO3,x = 0,0.1,0.2,0.3,0.6,0.8 and 1.0) were studied by using micro-Raman spectroscopy and x-ray diffraction(XRD).The XRD patterns indicate that the structure of Bi1-xLaxFeO 3 changes from rhombohedral BiFeO3 to orthorhombic LaFeO3.The results of Raman spectroscopy show good agreement with the XRD results.Strikingly,the phonon peak at around 610 cm-1 and the two-phonon peaks in the high frequency range exist in all compounds and enhance with increasing La substitution.The increasing intensity of the 610 cm-1 peak is attributed to the changes in the FeO 6 octahedron during the rhombohedral-orthorhombic phase transition.The enhancements of the two-phonon peaks are associated with the breakdown of the cycloid spin configuration with the appearance of the orthorhombic structure.These results indicate the existence of strong spin-phonon coupling in Bi1-xLax FeO3,which may provide useful information for understanding the effects of La content on the structural and magnetic properties of Bi1-xLaxFeO3.     

Improving microwave dielectric properties of La2.98/3Sr0.01(Mg0.5Sn0.5)O3 ceramics with CuO additive

The microwave dielectric properties of CuO-doped La_2.98/3Sr_0.01(Mg_0.5Sn_0.5)O₃ ceramics were investigated with a view to their application in microwave devices. CuO-doped La_2.98/3Sr_0.01(Mg_0.5Sn_0.5)O₃ ceramics were prepared by the conventional solid-state method. The X-ray diffraction patterns of CuO-doped La_2.98/3Sr_0.01(Mg_0.5Sn_0.5)O₃ ceramics exhibited no significant variation of phase with sintering temperature. By adding 0.75 wt.% CuO, a dielectric constant of 20.07, a quality factor (Q × f) of 63,000 GHz, and a temperature coefficient of resonant frequency τ_f (−77.0 ppm/°C) were obtained when La_2.98/3Sr_0.01(Mg_0.5Sn_0.5)O₃ ceramics were sintered at 1500 °C for 4 h.     

Structural, electronic and thermodynamic properties of cubic Zn3N2 under high pressure from first-principles calculations

The structural, electronic and thermodynamic properties of cubic Zn₃N₂ under hydrostatic pressure up to 80 GPa are investigated using the local density approximation method with pseudopotentials of the ab initio norm-conserving full separable Troullier-Martin scheme in the frame of density functional theory. The structural parameters obtained at ambient pressure are in agreement with experimental data and other theoretical results. The change of bond lengths of two different types of Zn-N bond with pressure suggests that the tetrahedral Zn-N bond is slightly less compressible than the octahedral bond. By fitting the calculated band gap, the first and second order pressure coefficients for the direct band gap ofthe Zn₃N₂ were determined to be 1.18×10⁻² eV/GPa and −2.4×10⁻⁴ eV/(GPa)², respectively. Based on the Mulliken population analysis, Zn₃N₂ was found to have a higher covalent character with increasing pressure. As temperature increases, heat capacity, enthalpy, product of temperature and entropy increase, whereas the Debye temperature and free energy decrease. The present study leads to a better understanding of how Zn₃N₂ materials respond to compression.     

Structure, dielectric and magnetodielectric properties of Bi1-xGdxFeO3 Ceramics

Different magnetodielectric effects were observed in Bi1-xGdxFeO3 ceramics depending on gadolinium content. A positive one was observed in the samples with x ≤0.10 at 295K and 16K, and a negative one in the sample with x = 0.4 at 16 K. Structure analysis by x-ray diffraction (XRD) reveals that the samples crystallize in the R3c structure (ferroelectrics) for x<0.08 and in the Pbnm structure (paraelectrics) for x≥0.3 at room temperature. Temperature-dependent dielectric response and x-ray diffraction confirm the occurrence of a structural transition in the Pbnm phase at low temperature for the samples with x ≤0.4. While the positive magnetodielectric effects can be attributed to a coupling of magnetic and crystallographic structures of the R3c phase, the observed negative magnetodielectric effect in the Pbnm phase can be associated with a low-temperature modification of the Pbnm structure. The observed dualsigned magnetodielectric effects suggest that the Bi1-xGdxFeO3 oxides are a good prototype for understanding the magnetodielectric coupling mechanism in this kind of materials.     

Investigation of tetragonal ReN2 and WN2 with high shear moduli from first-principles calculations

Two new transition metal dinitrides, ReN₂ and WN₂, with the P4/mmm structure are investigated by the first-principles calculations. The computed shear moduli of 327 GPa for ReN₂ and 334 GPa for WN₂ exceed those of all transition metal dinitrides previously reported. The estimated theoretical hardness are 46.3 GPa for ReN₂ and 47.9 GPa for WN₂, respectively. The calculated high shear moduli and hardness indicate that they are potential ultrahard materials. It is important to note that the computed hardness of the weakest bond are 34.7 GPa (W-N) for WN₂ and 33.1 GPa (Re-N) for ReN₂, much higher than that of 21.1 GPa (Re-B) for ReB₂, which suggests that tetragonal ReN₂ and WN₂ are probably harder than ReB₂. The total and partial electron density of states and the electron localization function for ReN₂ and WN₂ are analyzed. We attribute the high bulk modulus, shear modulus, and hardness to a three-dimensional covalently bonded framework in tetragonal ReN₂ and WN₂. Our calculations show that tetragonal ReN₂ is expected to be synthesized above 62.7 GPa and tetragonal WN₂ may be hard to be synthesized.     

Photoluminescence and persistent luminescence properties of non-doped and Ti4+-doped Mg2SnO4 phosphors

Mg₂SnO₄ exhibits green photoluminescence and persistent luminescence, which originate from oxygen vacancies. When Ti⁴⁺ ions were doped, an interesting Mg₂SnO₄:Ti⁴⁺ phosphor with bluish white photoluminescence under ultraviolet irradiation and with green persistent luminescence was first obtained. Our investigation reveals that two emission centres exist in Mg₂SnO₄:Ti⁴⁺. The centres responsible for the green emission are considered to be the F centres (oxygen vacancies) and the blue centres are the TiO₆ complex. Trap clusters in the band gap with different depths, such as [Sn_Mg^‥—O_i^″], [Sn_Mg^‥—V_O^·], [Sn_Mg^‥—V_O^×] and Mg_Sn^″, correspond to the components at 85 ℃, 146 ℃ and 213 ℃ of the thermoluminescence curve.     

The transverse laser induced thermoelectric voltages in step flow growth （1-x）Pb(Mg1/3Nb2/3)O3-xPbTiO3 thin films

This paper reports that the transverse laser induced thermoelectric voltages (LITV) are observed for the first time in the step flow growth (1-x)Pb(Mg1/3Nb2/3)O3-xPbTiO3 (PMN-PT,x = 0.20, 0.33, 0.50) thin films deposited on vicinal-cut strontium titanate single crystal substrates. Because lead magnesium niobate-lead titanate is a solid solution of lead magnesium niobate (PMN) and lead titanate (PT), there are two types of signals. One is wide with a time response of a microsecond, and the other superimposed with the wide signal is narrow with a time response of a nanosecond. The transverse LITV signals depend on the ratio of PMN to PT drastically. Under the irradiation of 28-ns pulsed KrF excimer laser with the 248-nm wavelength,the largest induced voltage is observed in the 0.50Pb(Mg1/Nb2/3)O3-0.50PbTiO3 films. Moreover, the effects of film thickness, substrates, and tilt angles of substrates are also investigated.     

The magnetic properties of diluted CoFe2O4 nanomaterials

The magnetic properties of （Cox Fe1-x）A （Zn1-x Fe1＋x）B O4 are studied using mean-field theory and the probability distribution law to obtain the saturation magnetization, the coercive field, the critical temperature, and the exchange interactions with different values of D （nm） and x. High-temperature series expansions （HTSEs） combined with the Pade approximant are used to calculate the critical temperature of （CoxFe1-x）A（Znl-xFe1＋x）BO4, and the critical exponent associated with magnetic susceptibility is obtained.     

Impurity doping into Mg2Sn: A first-principles study

We studied the formation energy and atomic structure of impurities in Mg₂Sn using first-principles plane-wave total energy calculations. Twenty elements, namely H, Li, Na, K, Rb, Sc, Y, La, Cu, Ag, Au, B, Al, Ga, In, N, P, As, Sb, and Bi, were selected as the impurity species. We considered structural relaxation of the atoms within the second nearest neighbors of the impurity atom in the 48-atom supercell. The results of the formation energy calculations suggested that Sc, Y, La, P, As, Sb, and Bi are good n-type dopants whereas Li and Na are good p-type dopants. The electrical properties of Li-, Na-, and Ga-doped Mg₂Sn and La-doped Mg₂(Si, Sn) composites reported previously can be explained by the low formation energies of Li, Na, Ga, and La in Mg₂Sn.     

Ab initio calculations of band structure and thermophysical properties for SnS2 and SnSe2

The electronic band structure and elastic constants of SnS₂ and SnSe₂ have been calculated by using density-functional theory (DFT). The calculated band structures show that SnS₂ and SnSe₂ are both indirect band gap semiconductors. The upper valence bands originate mainly from S_p and Sn_d electrons, while the lowest conduction bands are mainly from (S, Se) _p and Sn_s states. The calculated elastic constants indicate that the bonding strength along the [100] and [010] direction is stronger than that along the [001] direction and the shear elastic properties of the (010) plane are anisotropic for SnS₂ and SnSe₂. Both compounds exhibit brittle behavior due to their low B/G ratio. Relationships among volumes, the heat capacity, thermal expansion coefficients, entropy, vibrational energy, internal energy, Gibbs energy and temperature at various pressures are also calculated by using the Debye mode in this work.     

Theoretical investigation of optical spectra and covalent effect of Cr in Y2Ti2O7 and Y2Sn2O7

In this work, the complete matrix of optical spectral levels in trigonal symmetry of 3d² (3d⁸) ions are established on basis of strong field coupling mechanism by using two spin–orbit coupling parameters model. The contribution of the spin–orbit coupling of ligand to the optical spectra has been included in these formulas. As an application, the optical spectra of Cr⁴⁺ in Y₂Ti₂O₇ and Y₂Sn₂O₇ have been studied by the complete diagonalization (energy matrix) method. The covalent effect has been studied and the difficulty about Dq parameter in explanation of optical spectra of Cr-doped Y₂Ti₂O₇ and Y₂Sn₂O₇ is removed. The theoretical results are in good agreement with observed data.     

Thermal properties of high-k Hf1-xSixO2

Classical atomistic simulations based on the lattice dynalnics theory and the Born core-shell model are performed to systematically study the crystal structure and thermal properties of high-k Hfl-xSixO2. The coefficients of thermal expansion, specific heat, Griineisen parameters, phonon densities of states and Debye temperatures are calculated at different temperatures and for different Si-doping concentrations. With the increase of the Si-doping concentration, the lattice constant decreases. At the same time, both the coefficient of thermal expansion and the specific heat at a constant volume of Hf1-mSixO2 also decreases. The Griineisen parameter is about 0.95 at temperatures less than 100 K. Compared with Si-doped HfO2, pure HfO2 has a higher Debye temperature when the temperature is less than 25 K, while it has lower Debye temperature when the temperature is higher than 50 K. Some simulation results fit well with the experimental data. We expect that our results will be helpful for understanding the local lattice structure and thermal properties of Hf1-mSixO2.