Crystal structures,phase relationships,and magnetic phase transitions of R_5M_4 compounds (R = rare earths,M = Si,Ge)

Our recent studies of the crystal structures, phase transitions, and magnetic properties of intermetallic compounds R5M4 (R = rare earths; M = Si, Ge) are reviewed briefly. First, crystal structures, phase relationships, and magnetic properties of several 5:4 compounds, including Nd5Si4xGex , Pr5Si4xGex, Gd5xLaxGe4,La5Si4, and Gd5Sn4 , are presented. In particular, the canted spin structures as well as the magnetic phase transitions in Pr5Si2Ge2 and Pr 5 Ge 4 investigated by neutron powder diffractions and small-angle neutron scattering are reviewed. Second, the crystal structures and magnetic properties of the most studied compounds Gd5(Si,Ge)4 are summarized. The focus is on the parent compound Gd5Ge4 , which is an amazing material exhibiting magnetic anisotropy, angular dependent spin-flop transition, metastable magnetic response, Griffiths-like phase, thermal effect under pulsed fields, antiferromagnetic and ferromagnetic resonances, pronounced effects of impurities, and high-field induced magnetic transitions.     

Predicting Physical Properties of Tetragonal,Monoclinic and Orthorhombic M_3N_4(M=C,Si,Sn) Polymorphs via First-Principles Calculations

The recently discovered tetragonal,monoclinic and orthorhombic polymorphs of M_3N_4(M=C,Si,Sn) are investigated by using first-principles calculations.A set of anisotropic elastic quantities,i.e.,the bulk and shear moduli,Young's modulus,Poisson ratio,B/G ratio and Vickers hardness of M_3N_4(M=C,Si,Sn) are predicted.The quasi-harmonic Debye model,assuming that the solids are isotopic,may lead to large errors for the non-cubic crystals.The thermal effects are obtained by the traditional quasi-harmonic approach.The dependences of heat capacity,thermal expansion coefficient and Debye temperature on temperature and pressure are systematically discussed in the pressure range of 0-10 GPa and in the temperature range of 0-1100 K.More importantly,o-C_3N_4 is a negative thermal expansion material.Our results may have important consequences in shaping the understanding of the fundamental properties of these binary nitrides.     

Electronic, magnetic and transport properties of Co2TiZ (Z=Si, Ge and Sn): A first-principle study

We have studied the electronic structure, magnetic and transport properties of some Co based full Heusler alloys, namely Co₂TiZ (Z=Si, Ge and Sn), in the frame work of first-principle calculations. The calculations show that Co₂TiZ (X=Si, Ge and Sn) are to be half-metallic compounds with a magnetic moment of 2 μ_B, well consistent with the Slater-Pauling rule. The electronic structure results reveal that Co₂TiZ has the high density of states at the Fermi energy in the majority-spin state and show 100% spin polarization. Our results also suggest that both the electronic and magnetic properties in these compounds are intrinsically related to the appearance of the minority-spin gap. The origin of energy gap in the minority-spin states is discussed in terms of the electron splitting of Z (Z=Si, Ge and Sn) and 3d Co atoms and also the d-d hybridization between the Co and Ti atoms. The transport properties of these materials are discussed on the basis of Seebeck coefficients, electrical conductivity coefficients and thermal conductivity coefficients.     

Perturbation of Ge(1 1 1) and Si(1 1 1)√3α-Sn surfaces by adsorption of dopants

We test the response of the √3 × √3α reconstructions formed by 1/3 monolayer of tin adatoms on silicon and germanium (1 1 1) surfaces upon doping with electrons or holes, using potassium or iodine as probes/perturbers of the initial electronic structures. From detailed synchrotron radiation photoelectron spectroscopy studies we show that doping with either electrons or holes plays a complimentary role on the Si and Ge surfaces and, especially, leads to complete conversion of the Sn 4d two-component spectra into single line shapes. We find that the low binding energy component of the Sn core level for both Si and Ge surfaces corresponds to Sn adatoms with higher electronic charge, than the Sn adatoms that contribute to the core level high binding energy signal. This could be analyzed as Sn adatoms with different valence state.     

Si，Ge，Zr和Sn掺杂SrTiO3的电子结构和光催化性能第一性原理研究

使用QUANTUM ESPRESSO(QE)软件包实现的密度泛函理论研究了Si, Ge, Zr和Sn掺杂SrTiO₃的结构,电子结构和光催化性能.使用广义梯度近似(GGA)获得SrTiO₃的晶格常数与先前的实验数据非常一致.同时,获得了SrTi_0.875X_0.125O₃(X=Si, Ge, Zr, Sn)四种掺杂体系的晶格常数. SrTiO₃和SrTi_0.875X_0.125O₃(X=Si, Ge, Zr, Sn)四种掺杂的带隙值分别1.853 eV、1.849 eV、1.916 eV、1.895 eV和1.925 eV.在研究五种SrTiO₃体系的光催化性能时,采用剪刀算符对五种SrTiO₃体系的带隙值进行修正.计算本征SrTiO₃和SrTi_0.875X_0.125O₃     

Energy Band Structure of Be–(C,Si, Ge,Sn)–N2 Crystals

Russian Physics Journal - For the BeMN2 (M = C, Si, Ge, Sn) crystals with the chalcopyrite lattice, model calculations of the electronic structure are performed, equilibrium parameters of the...     

CaAl2X2(X=C,Si,Ge)的稳定性、电子结构和力学性质研究

由于AB2X2类型的材料在储能、催化、超导、发光等领域都有着潜在应用价值,因此得到了广泛关注。本文通过第一原理方法计算分析了CaAl2X2(X=C,Si,Ge)的材料声子谱、电子结构、力学性质和硬度,其主要结果为：材料晶格常数的计算结果和实验值都与理论结构符合的很好;CaAl2C2和CaAl2Si2材料的声子谱没有出现虚频,表明这两种材料在热力学及动力学上是稳定的;计算的材料的能带结构表明,CaAl2Si2和 CaAl2Ge2具有金属特性, CaAl2C2具有较小带隙的间接半导体材料。这类材料的金属特性,热稳定性及力学各项异性特征对于其作为二次电池活性电极有着重要影响,因此本文的研究结果可为相关领域的研究提供较好的理论依据及参考。     

The Si,Ge, Sn,Pb doped (6,3) Chiral single-walled carbon nanotubes: A computational study

Electronic structure properties including bond lengths, bond angles, dipole moments (μ), energies, band gaps, NMR parameters of the isotropic and anisotropic chemical shielding parameters for the sites of various atoms were calculated using the density functional theory for Si, Ge, Sn, Pb doped (6,3) Chiral single-walled carbon nanotubes (SWCNTs). The calculations indicated that average bond lengths were as: Pb3C>Sn3C>Ge3C>Si3C>C3C. The dipole moments for Si, Ge, Sn, Pb doped (6,3) Chiral single-walled carbon nanotubes structures show fairly large changes with respect to the pristine model.     

Structural stability,mechanical, electronic and thermal behaviour of Ru2CrZ (Z=Sb,Si, Pb,Ge) Heusler alloys

In this paper, the structural, elastic, electronic properties of Ru2CrZ (Z=Si, Ge, Pb, Sn) are explored using the generalized gradient approximation based on ab initio plane-wave pseudopotential density functional theory. With the help of the quasi-harmonic Debye model, we also investigate the variation of normalized volume V/V0, the heat capacities CV and CP, thermal expansivity, and Debye temperature of Ru₂CrZ (Z=Si, Ge, Pb, Sn). Results show that the Cu₂MnAl type structure is more stable then Hg₂CuTi type structure. The four compounds in the ground state are predicted to be nearly half-metal behavior with total magnetic moment near to the integer value. To provide a comparative and complementary study to future researches, we investigated the elastic and thermodynamic properties.     

Electronic structure and thermoelectric properties of (Mg<Subscript>2</Subscript>X)<Subscript>2</Subscript> / (Mg<Subscript>2</Subscript>Y)<Subscript>2</Subscript> (X,Y = Si,Ge, Sn) superlattices from first-principle calculations

To identify thermoelectric materials containing abundant, low-cost and non-toxicelements, we have studied the electronic structures and thermoelectric properties of(Mg₂X)₂/(Mg₂Y)₂ (X, Y = Si, Ge, Sn) superlattices withstate-of-the-art first-principles calculations using a modified Becke and Johnson (mBJ)exchange potential. Our results show that (Mg₂Ge)₂/ (Mg₂Sn)₂ and(Mg₂Si)₂/(Mg₂Sn)₂ are semi-metals using mBJ plusspin-orbit coupling (mBJ +SOC), while (Mg₂Si)₂/ (Mg₂Ge)₂ ispredicted to be a direct-gap semiconductor with a mBJ gap value of 0.46 eV andmBJ + SOC gap valueof 0.44 eV. Thermoelectric properties are predicted by through solving the Boltzmanntransport equations within the constant scattering time approximation. It is found that(Mg₂Si)₂/(Mg₂Ge)₂ has a larger Seebeck coefficient andpower factor than (Mg₂Ge)₂/ (Mg₂Sn)₂ and(Mg₂Si)₂/(Mg₂Sn)₂ for both p-type and n-type doping. Thedetrimental influence of SOC on the power factor of p-type (Mg₂X)₂/(Mg₂Y)₂ (X, Y = Si, Ge, Sn) is analyzed as afunction of the carrier concentration, but there is a negligible SOC effect for n-type.These results can be explained by the influence of SOC on their valence and conductionbands near the Fermi level.     

Disproportionation phenomena on free and strained Sn/Ge(111) and Sn/Si(111) surfaces

Distortions of the sqrt[3]x sqrt[3] Sn/Ge(111) and Sn/Si(111) surfaces are shown to reflect a disproportionation of an integer pseudocharge, Q, related to the surface band occupancy. A novel understanding of the (3 x 3)-1U ("1 up, 2 down") and 2U ("2 up, 1 down") distortions of Sn/Ge(111) is obtained by a theoretical study of the phase diagram under strain. Positive strain keeps the unstrained value Q=3 but removes distortions. Negative strain attracts pseudocharge from the valence band causing first a (3 x 3)-2U distortion (Q=4) on both Sn/Ge and Sn/Si, and eventually a (sqrt[3] x sqrt[3])-3U ("all up") state with Q=6. The possibility of a fluctuating phase in unstrained Sn/Si(111) is discussed.     

密度泛函理论研究MN@H_2O (M=Ga,Ge, In,Sn, Sb; N=M,Al)团簇的特性

采用密度泛函理论的B3LYP, B3P86, B1B95, P3PW91和PBE1PBE方法结合SDD, LANL2DZ和CEP-121G基组计算了d~(10)组态二聚物MN(M=Ga, Ge, In, Sn和Sb; N=M和Al)的几何结构.采用B3P86/SDD进一步研究了MN@H_2O团簇的几何结构及吸附能.结果表明,水分子结合在二聚物M_2上时,对二聚物影响较大,对水分子自身影响较小.将M_2中Ga, Ge, In, Sn或Sb替换一个原子为Al时,水分子在GeAl和SnAl上的吸附能变化较大,而在GaAl, InAl和SbAl上吸附能变化较小.另外, H_2O吸附在Ga, Ge, In, Sn和Sb上时,与吸附在Al上时,吸附能的变化不大.     

Structures and physical properties of R_2TX_3 compounds

Rare-earth compounds have been an attractive subject based on the unique electronic structures of the rare-earth elements. Novel ternary intermetallic compounds R2TX3 (R = rare-earth element or U, T = transition-metal element, X = Si, Ge, Ga, In) are a significant branch of this research field due to their complex and intriguing physical properties, such as magnetic order at low temperature, spin-glass behavior, Kondo effect, heavy fermion behavior, and so on. The unique physical properties of R2TX3 compounds are related to distinctive electronic structures, crystal structures, micro-interaction, and external environment. Most R2TX3 compounds crystallize in AlB2-type or derived AlB2-type structures and exhibit many similar properties. This paper gives a concise review of the structures and physical properties of these compounds. Spin glass, magnetic susceptibility, resistivity, and specific heat of R2TX3 compounds are discussed.     

Ge(SiO2)n团簇结构和电子性质的密度泛函理论研究

采用密度泛函理论中的广义梯度近似(GGA)对Ge(SiO2)n (n = 1—7)团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算。 结果表明,Ge(SiO2)n的最低能量结构是在(SiO2)n端位O原子以及近邻端位O原子的Si原子上吸附一个Ge原子优化得到;随着锗原子数的增加,增加的锗原子易与原来的锗原子形成锗团簇。掺杂锗原子后团簇的能隙比(SiO2)n团簇的能隙小,当多个Ge原子掺杂到(SiO2)3团簇时,其能隙随着Ge原子个数的增加出现了振荡,Gem(SiO2)3的能隙从可见光区到近红外光区变化。二阶能量差分、分裂能表明Ge(SiO2)2和Ge(SiO2)5团簇是稳定的。     

Theoretical prediction of the structural,elastic, electronic and thermodynamic properties of V3M (M = Si,Ge and Sn) compounds

Density functional theory (DFT), is used in our calculations to study the V₃M (M = Si, Ge and Sn) compounds, we are found that V₃Sn compound is mechanically unstable because of a negative C₄₄ = −19.41 GPa. For each of these compounds considered, the lowest energy structure is found to have the lowest N(E_f) value. Also there is a strong interaction between V and V, the interaction between M (M = Si, Ge, Sn) and V (M and M) is negative, not including Si [Sn]. In phonon density of states PDOS, the element contributions varies from lighter (high frequency) to heaviest (low frequency).     

Electron-density distribution in diamond,silicon and germanium under high pressure

The valence-electron densities of C, Si, and Ge under high pressure are studied with the full-potential linearized APW method. For all three materials, the forbidden x-ray structure factor F(222) is stable under pressure and varies less than 3% under volume changes as big as ± 10%. The 30% drop of F(222) recently measured in Si just before the transition to the β - Sn structure is interpreted as an effect of the coexistence of the diamond and β - Sn phases over a 10 Kbar pressure range centered at the transition pressure.     

Graphene-like Be_3X_2(X=C,Si, Ge,Sn):A new family of two-dimensional topological insulators

Using first-principle calculations, we predict a new family of stable two-dimensional(2 D) topological insulators(TI),monolayer Be_3 X_2(X = C,Si, Ge, Sn) with honeycomb Kagome lattice. Based on the configuration of Be_3 C_2, which has been reported to be a 2 D Dirac material, we construct the other three 2 D materials and confirm their stability according to their chemical bonding properties and phonon-dispersion relationships. Because of their tiny spin-orbit coupling(SOC)gaps, Be_3 C_2 and Be_3 Si_2 are 2 D Dirac materials with high Fermi velocity at the same order of magnitude as that of graphene.For Be3 Ge2 and Be_3 Sn_2,the SOC gaps are 1.5 meV and 11.7 meV, and their topological nontrivial properties are also confirmed by their semi-infinite Dirac edge states. Our findings not only extend the family of 2 D Dirac materials, but also open an avenue to track new 2 DTI.     

密度泛函理论研究Nb_2Ge_n(n=1～4)团簇

运用密度泛函方法在(U)B3LYP/Lan L2DZ水平上对Nb_2Ge_n(n=1~4)团簇进行了系统的理论研究,得到Nb_2Ge_n(n=1~4)团簇的最低能结构的几何构型和电子性质.优化结果表明:Nb_2Ge_n(n=1~4)团簇最低能结构的自旋多重度均为单重态.团簇最低能结构的电子态与团簇的大小有关.当n为奇数时,团簇的电子态为~1A~1,n为偶数时电子态为1A.通过对计算平均束缚能和分裂能发现:Nb_2Ge_n(n=1~4)团簇中热力学稳定性最强的是Nb_2Ge_2团簇;最弱的是Nb_2Ge_4团簇.自然电荷分布的结果说明Nb_2Ge_n(n=1~4)团簇中当n=1-2时,电子转移正常,而当n=3-4时出现电荷反转现象.同时还研究了HOMOLUMO能隙、磁性和红外光谱.     

Structures and bonding of C2X2Y q (X=Si,Ge,Sn,Pb; Y=C,Si,Ge,Sn,Pb; q = +1,0,−1): π-type templates for planar tetracoordinate heavier group 14 atoms

Contrasting the big family of the planar tetracoordinate carbon (ptC), species featuring the planar tetracoordinate heavier group element M (ptM) have been largely limited. Effective structural frameworks to accommodate such ptM centres are thus highly desired. In the present article, we report an extensive computational study on 60 pentatomic systems C₂X₂Y^q (X=Si,Ge,Sn,Pb; Y=C,Si,Ge,Sn,Pb; q = +1,0,?1) covering both the low and high spin states. Up to 34 systems were shown to have the very low-lying singlet planar tetracoordinate heavier group 14 (ptM with M=Si,Ge,Sn,Pb) structures bearing the 19 (q = +1), 20 (q = 0) and 21 (q = ?1) valence electrons (ve). Structural and bonding analysis confirmed the effectiveness of the inherent π-type ligand skeleton XCCX or XCCY that each have several sets of π-bonding orbitals to stabilise the ptM centre. The structural and bonding motifs of these ptMs differ greatly from the classic ptMs, which have the σ-type ligand skeleton, smaller number of valence electrons (≤18ve), and the centre → ligand π-delocalisation.     

Si3N4团簇结构与性质的密度泛函理论研究

用杂化密度泛函B3LYP在6-31G*的水平上研究了Si3N4团簇可能结构的平衡几何构型和电子结构,得到了24个可能的异构体.Si3N4团簇的最稳定结构是由7个Si—N键和2个N—N键形成的3个四边形构成的三维结构.用自然键轨道方法(NBO)分析了成键性质,结果表明,Si—N键中的Si、N原子的净电荷较大,说明Si—N键中Si、N原子的相互作用主要是电相互作用.最强的IR和Raman峰分别位于1033.40 cm-1,473.63 cm-1处.并且讨论了最稳定结构的极化率和超极化率.