Molecular bonding in the conduction states of the Mg2X (X=Si,Ge, Sn) semiconductors

Summary The chemical bond in the electron-deficient semiconductor series Mg₂X (X=Si, Ge, Sn) is analysed in the pseudopotential self-consistent local-density scheme. Hard-core atomic potentials are used to investigate the physical properties of these compounds and to show the regularities peculiar to the periodic table. The ionic character of these materials is studied and related to the scaling electronegativities of their anions. Our results, in good agreement with the experiment, are discussed in order to explain the molecular behaviour of the bonding conduction states.

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Riassunto Si studia il legame chimico nella serie dei semiconduttori mancanti di elettroni Mg₂X, dove X=Si, Ge e Sn, con il metodo dello pseudopotenziale autocoerente nello schema del funzionale densità locale. Le proprietà fisiche dei composti in esame sono studiate utilizzando potenziali atomici che permettono di evidenziarne le caratteristiche di periodicità. Il carattere ionico di questi materiali è correlato all'elettronegatività degli anioni. I nostri risultati, in buon accordo con l'esperimento, sono discussi in modo da spiegare il comportamento molecolare degli stati di conduzione.

     

Modeling of Hypothetical BeXAs2 (X = Si,Ge, Sn) Crystal Structure and Phonon Spectra

Russian Physics Journal - The paper presents ab initio density functional calculations of the geometry optimization of BeXAs2 (X = Si, Ge, Sn) crystal structure, primitive cells and phonon spectra...     

Electronic and structural properties of Ti9XO20 (X=Ti,C, si,Ge, Sn and pb) clusters: A DFT study

The electronic and structural properties of Ti₉XO₂₀ (X=Ti, C, Si, Ge, Sn and Pb) clusters have been obtained in the density functional theory (DFT) framework. The changes in the bond length, binding energy, frontier orbitals, and electronic potential have been fully analyzed when one titanium atom in the (TiO₂)₁₀ cluster is replaced by elements with four valence electrons. When one titanium atom is substituted by one carbon atom, a charge excess among the guest and the surrounding oxygen atoms is generated, which is approximately 1.5 times that of the pristine case, and this structure has been shown to be the most stable among the studied systems. In addition, the Ti₁₀O₂₀–Cd₂ and Ti₉CO₂₀–Cd₂ clusters exhibit HOMO–LUMO gaps that have decreased by 0.58 and 2.12 eV, respectively, with respect to the bare cases.     

Transport properties of Mg2 X 0.4Sn0.6 solid solutions (X = Si, Ge) with p-type conductivity

The transport properties of Mg₂ X _0.4Sn_0.6 (X = Si, Ge) solid solutions are investigated. It is shown that these materials can be rendered p-type with a hole concentration of up to 4 × 10¹⁹ cm^?3. The Hall coefficient, thermopower, and electrical conductivity are measured over a wide temperature range. The mobility of holes in these solid solutions is less than that of electrons by a factor of 2 for Mg₂Si_0.4Sn_0.6 and by a factor of 1.5 for Mg₂Ge_0.4Sn_0.6. Solid solutions in the Mg₂Ge-Mg₂Sn system appear more promising for thermoelectric applications.     

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.     

Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)

First-principles calculations, which is based on the plane-wave pseudopotential approach to the density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical, and thermodynamic properties of SiC, GeC, and SnC. The results of ground state parameters, phase transition pressure and phonon dispersion are compared and agree well with the experimental and theoretical data in the previous literature. The obtained phonon frequencies at the zone-center are analyzed. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as entropy, heat capacity, internal energy, and phonon free energy of SiC, GeC, and SnC in B3 phase.     

Pressure-induced phase transitions in the ZrXY (X= Si,Ge, Sn;Y= S,Se, Te) family compounds

Pressure is an effective and clean way to modify the electronic structures of materials, cause structural phase transitions and even induce the emergence of superconductivity. Here, we predicted several new phases of the ZrXY family at high pressures using the crystal structures search method together with first-principle calculations. In particular, the ZrGeS compound undergoes an isosymmetric phase transition from P4/nmm-I to P4/nmm-II at approximately 82 GPa. Electronic band structures show that all the high-pressure phases are metallic. Among these new structures, P4/nmm-II ZrGeS and P4/mmm ZrGeSe can be quenched to ambient pressure with superconducting critical temperatures of approximately 8.1 K and 8.0 K, respectively. Our study provides a way to tune the structure, electronic properties, and superconducting behavior of topological materials through pressure.     

Thermoelectric performance of XI2 (X = Ge,Sn, Pb) bilayers

We study the thermal and electronic transport properties as well as the thermoelectric (TE) performance of three two-dimensional (2D) XI₂ (X=Ge, Sn, Pb) bilayers using density functional theory and Boltzmann transport theory. We compared the lattice thermal conductivity, electrical conductivity, Seebeck coefficient, and dimensionless figure of merit (ZT) for the XI₂ monolayers and bilayers. Our results show that the lattice thermal conductivity at room temperature for the bilayers is as low as ~1.1 W·m^{-1·K-1-1.7 W}·m^{-1·K-1, which is about 1.6 times as large as the monolayers for all the three materials. Electronic structure calculations show that all the} XI₂ bilayers are indirect-gap semiconductors with the band gap values between 1.84 eV and 1.96 eV at PBE level, which is similar as the corresponding monolayers. The calculated results of ZT show that the bilayer structures display much less direction-dependent TE efficiency and have much larger n-type ZT values compared with the monolayers. The dramatic difference between the monolayer and bilayer indicates that the inter-layer interaction plays an important role in the TE performance of XI₂, which provides the tunability on their TE characteristics.     

Structural and electronic properties of neutral clusters Ga12X (X=C, Si, Ge, Sn, and Pb) and their anions from first principles

The structural and electronic properties of neutral and negatively charged Ga₁₂X (X=C, Si, Ge, Sn, and Pb) clusters are calculated by the first-principles method. The results show that the most stable symmetry depends on the doped atom rather than the geometry structure. However, the geometry symmetry plays an important role in calculating the energy gap. In addition, in the anionic clusters, the added electron would reduce the energy gap by about 0.4 eV. As for the density of states (DOS), clusters with the same symmetry show a similar trend of DOS. The major impact on DOS by adding an electron is the occurrence of relative energy shift.     

Magnetic hyperfine fields in the Heusler alloys Co2 YZ (Y=Sc,Ti, Hf,V, Nb; Z=Al,Ga, Si,Ge, Sn)

The magnetic hyperfine field acting on Ta at the non-magnetic transition element site has been investigated in the Heusler alloys Co₂(Sc, Hf, V)Sn, Co₂ScGa, Co₂(V, Nb)Al and Co₂Ti(Si, Ge) by TDPAC measurements utilizing the 133–482 keV gamma-gamma cascade in¹⁸¹Ta following the ^– decay of¹⁸¹Hf. An important conclusion is that the reduced mhf either on the non-magnetic transition element site or on the s-p element site depends mainly on the chemical nature of the non-magnetic transition element rather than any other factor, e.g. the local moment _Co of the alloy.Supported by a fellowship from CNPq.Supported by a fellowship from FAPESP.     

A density-functional theory investigation on disorption of O2 on Sn(111) and its comparison with initial oxidation on the X(111) (X=Si,Ge, Sn,Pb) surfaces

The first-principles calculations are performed to investigate the adsorption of O₂ molecules on an Sn(111) 2×2 surface. The chemisorbed adsorption precursor states for O₂ are identified to be along the parallel and vertical channels, and the surface reconstructions of Sn(111) induced by oxygen adsorption are studied. Based on this, the adsorption behaviours of O₂ on X(111) (X=Si, Ge, Sn, Pb) surfaces are analysed, and the most stable adsorption channels of O₂ on X(111) (X=Si, Ge, Sn, Pb) are identified. The surface reconstructions and electron distributions along the most stable adsorption channels are discussed and compared. The results show that the O₂ adsorption ability declines gradually and the amount of charge transferred decreases with the enhancement of metallicity.     

Theoretical study on C100 fullerenes and C96X4 (X=N,P, B,Si)

The geometrical structures and electronic properties of six fullerene isomers of C₁₀₀ were studied at the HF/6-31G^? and B3LYP/6-31G^? levels, respectively. The results of the fully optimized calculations show that three C₁₀₀ isomers 449:D₂, 425:C₁ and 442:C₂ are near isoenergetic isomers. The energies and properties of C₁₀₀ hexaanions were calculated. The C₁₀₀^6? (450:D₅) isomer is predicted to be the most stable isomer at the B3LYP/6-31G^? level, and the C₁₀₀^6? (449:D₂) isomer is 44.1 kcal/mol higher in energy. The heterofullerenes C₉₆X₄ (X=N, P, B, Si) formed from the initial C₁₀₀ (449:D₂) have also been investigated at the B3LYP/6-31G^? level. The HOMO–LUMO gaps and aromaticities show that the replacement of fullerene carbon atoms with four heteroatoms can enhance the electronic stabilization of C₁₀₀ (449:D₂).     

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。     

First-principle investigation on the thermodynamics of X_2N_2O(X = C,Si, Ge) compounds

The structures under different pressures, elastic properties, electronic structures and lattice vibrations of the X_2N_2O(X = C, Si, Ge) compounds are investigated by using the first-principle method. Based on the phonon density of state,the thermodynamic properties of the present compounds are studied under different pressures and at different temperatures. The structural parameters including the bond lengths and bond angles are in agreement with available experimental measurements and theoretical calculations. We employ the elastic theory to calculate the nine independent elastic constants(C_(ij)) and the derived elastic moduli(B, G, E, v). Results indicate that these X_2N_2O(X = C, Si, Ge) compounds are mechanically stable and show the brittle behaviors. The electronic properties of the present compounds are analyzed by using the band structure and density of states. The phonon dispersion calculations imply that the present compounds are dynamically stable. Based on the quasi-harmonic approximation, the calculations of the specific heat indicate that the temperature in a range of 0 K–1500 K and pressure in a range of 0 GPa–40 GPa have a large effect on the thermal quantities of Ge_2N_2O,compared with on those of the C_2N_2O and Si_2N_2O compounds.     

Magnetic susceptibility of the suicides and germanides Me5Si3 and Me5Ge3 (Me=Sc,Ti, V)

Russian Physics Journal -     

Structural,elastic and electronic properties of XNCa3 (X = Ge,Sn and Pb) compounds

Using ab initio calculations, we have studied the structural, elastic and electronic properties of XNCa₃, with X=Ge, Sn and Pb. Geometrical optimization of the unit cell are in agreement with the available experimental data. The band structures show that all studied materials are electrical conductors. The analysis of the site and momentum projected densities, charge transfer and total valence charge density shows that the chemical bonding in XNCa₃ compounds is of covalent–ionic nature with the presence of metallic character. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk, shear and Young’s moduli for ideal polycrystalline XNCa₃ aggregates. By analysing the ratio between the bulk and shear moduli, we conclude that XNCa₃ compounds are brittle in nature. We estimated the Debye temperature of XNCa₃ from the average sound velocity.     

Thermoelectric performance of Xl2(X=Ge,Sn,Pb) bilayers

We study the thermal and electronic transport properties as well as the thermoelectric(TE) performance of three two-dimensional(2 D) XI₂(X=Ge,Sn,Pb) bilayers using density functional theory and Boltzmann transport theory.We compared the lattice thermal conductivity,electrical conductivity,Seebeck coefficient,and dimensionless figure of merit(ZT) for the XI₂ monolayers and bilayers.Our results show that the lattice thermal conductivity at room temperature for the bilayers is...     

Electronic properties of Hf2X intermetallic compounds (X = Al, Si, Ni, Ga and Ge)

Using ¹⁰⁰Pd/¹⁰⁰Rh probes, perturbed angular correlation measurements were performed to study Pd-related defects in Si as a function of dopant concentration and dopant type. Pd-vacancy and Pd-B complexes were identified by their characteristic electric field gradients in highly doped n- and p-type Si, respectively. Both pairs exhibited a T^3/2 temperature dependence of their electric field gradients.     

Electronic properties of HfXY intermetallic compounds (X = Si, Ge; Y = S, Se, Te)

Muonium, with a positive muon as the nucleus is considered a light isotope of hydrogen displaying a close chemical analogy to this atom. It offers a unique opportunity to study the behaviour of hydrogen in diamond at very low concentrations. The mass difference, however, implies that dynamical effects will be distinct. The bond centred muonium (Mu _BC ) state in diamond is easily observed and there is a very good correlation between theoretical and experimental hyperfine parameters (Schneider et al., Phys. Rev. Lett. 71(4):557–560, 1993). Curiously, despite its predicted stability, the bond centred hydrogen state has not yet been observed in diamond. Following the discovery of hydrogen dopant states in certain wide band gap metal oxides, and the possibility of hydrogen related molecular dopants in diamond, the study of hydrogen in diamond is important. Although it is evident from its hyperfine parameters that Mu _BC is not a shallow donor, the question still arises as to where the Mu _BC state in diamond might lie in the band gap. Accordingly, measurements of the high temperature stability of Mu _BC have been performed in a search for its possible ionization. The results are consistent with such an ionization, as the disappearance of Mu _BC polarisation (setting in near 1000 K) is correlated with the slight increase in the population of the diamagnetic μ⁺ species.     

Ab initio study of some fundamental properties of the M3X (M=Cr,V; X=Si,Ge) compounds

M₃X (M=Cr, V; X=Si, Ge) compounds are studied using first-principles calculations based on the Density Functional Theory (DFT). It is found that the bulk of Cr₃X (X=Si, Ge) compounds are comparable to those of Al₂O₃, the nearest-neighbor distance D_M−M and D_M−X in these compounds increase and the bulk modulus decrease, there is a strong interaction between M and M (M=Cr the interaction is stronger). Also the interaction between M (M=Cr, V) and X (X=Ge) is negative, an anti-bonding-type interaction is dominant between these atoms.