High-pressure study of topological semimetals XCd2Sb2 (X = Eu and Yb)

Topological materials have aroused great interest in recent years, especially when magnetism is involved. Pressure can effectively tune the topological states and possibly induce superconductivity. Here we report the high-pressure study of topological semimetals $X$Cd$_{2}$Sb$_{2}$ ($X = {\rm Eu} $ and Yb), which have the same crystal structure. In antiferromagnetic (AFM) Weyl semimetal EuCd$_{2}$Sb$_{2}$, the Néel temperature (${T}_{\rm N}$) increases from 7.4 K at ambient pressure to 50.9 K at 14.9 GPa. When pressure is above 14.9 GPa, the AFM peak of resistance disappears, indicating a non-magnetic state. In paramagnetic Dirac semimetal candidate YbCd$_{2}$Sb$_{2}$, pressure-induced superconductivity appears at 1.94 GPa, then ${ T}_{\rm c}$ reaches to a maximum of 1.67 K at 5.22 GPa and drops to zero at about 30 GPa, displaying a dome-shaped temperature-pressure phase diagram. High-pressure x-ray diffraction measurement demonstrates that a crystalline-to-amorphous phase transition occurs at about 16 GPa in YbCd$_{2}$Sb$_{2}$, revealing the robustness of pressure-induced superconductivity against structural instability. Similar structural phase transition may also occur in EuCd$_{2}$Sb$_{2}$, causing the disappearance of magnetism. Our results show that $X$Cd$_{2}$Sb$_{2}$ ($X = {\rm Eu}$ and Yb) is a novel platform for exploring the interplay among magnetism, topology, and superconductivity.     

Electronic properties and topological phases of ThXY(X= Pb,Au, Pt and Y= Sb,Bi, Sn) compounds

The electronic properties and topological phases of Th XY(X = Pb, Au, Pt, Pd and Y = Sb, Bi, Sn) compounds in the presence of spin–orbit coupling, using density functional theory are investigated. The Th Pt Sn compound is stable in the ferromagnetic phase and the other Th XY compounds are stable in nonmagnetic phases. Band structures of these compounds in topological phases(insulator or metal) and normal phases within generalized gradient approximation(GGA) and Engel–Vosko generalized gradient approximation(GGA EV) are compared. The Th Pt Sn, Th Pt Bi, Th Pt Sb, Th Pd Bi, and Th Au Bi compounds have topological phases and the other Th XY compounds have normal phases. Band inversion strengths and topological phases of these compounds at different pressure are studied. It is seen that the band inversion strengths of these compounds are sensitive to pressure and for each compound a second-order polynomial fitted on the band inversion strengths–pressure curves.     

双轴应变调控二维单层C2X2TM（X = O, H; TM=Fe, Cr） 的多铁性研究

基于密度泛函理论的第一性原理计算,系统地研究了过渡金属原子插层的单层氧化/氢化石墨烯的磁学性质和铁电性质.在考虑了电子在位库仑作用和自旋轨道耦合作用下,得到了过渡金属Fe、Cr插层形成的C₂X₂TM二维单层膜的稳定结构以及基态磁性结构,研究了不同应变作用下C₂X₂TM的磁性、能带、铁电极化以及电子结构的变化.结果发现,对于任何应变下的C₂X₂TM其基态磁性都为手性逆时针反铁磁结构.在无应变时体系存在一个较大的离子翻转势垒,通过外加双轴应变,可有效调控体系的势垒高度和能隙,发现25%应变下C₂O₂Cr和30%应变时C₂O₂Fe单层薄膜具有与GeS等二维铁电材料相近的铁电极化和翻转势垒,这些研究结果表明C₂O₂Fe(Cr)单层薄膜是一种新型二维多铁性材料.     

单轴压力下Ge2X2Te5(X=Sb,Bi)薄膜拓扑相变的第一性原理研究

随着拓扑绝缘体的发现, 材料拓扑物性的研究成为凝聚态物理研究的热点领域. 本文基于第一性原理计算, 研究了化合物Ge₂X₂Te₅ (X=Sb, Bi) 的块体结构和二维单层和双层薄膜结构的拓扑物性, 以及单双层薄膜在垂直方向单轴压力下的拓扑量子相变. 研究发现, A型原子序列排列的这两种化合物都是拓扑绝缘体, 其单层薄膜都是普通金属, 而双层薄膜都是拓扑金属, 单层和双层薄膜在单轴加压过程中都没有发生拓扑量子相变; 这两种化合物的B型原子序列的晶体是普通绝缘体, 其所对应的薄膜, Ge₂Sb₂Te₅单层是普通金属, 双层薄膜和Ge₂Bi₂Te₅的单层和双层薄膜均为普通绝缘体, 但是在单轴加压过程中B 型原子序列所对应的单层和双层薄膜都转变为拓扑金属.     

Band engineering of dichalcogenide MX2 nanosheets (M = Mo,W and X = S,Se) by out-of-plane pressure

The electronic structures of the two-dimensional transition-metal dichalcogenide nanosheets under different out-of-plane pressure were investigated by using the first principle calculations. The band-gaps of all the nanosheets (thickness = 2, 4 and 6 layers) decrease with increasing pressure and finally close, indicating a semiconductor–metal transition. The critical pressure for the semiconductor–metal transition is larger for the thinner nanosheets, and the band-gap closes faster for the Mo-containing nanosheets than the W-containing ones. By taking bilayer MoS₂ as an example, it was found that the physical mechanism of the band-gap variation relates to the charge accumulation and delocalization in the interlayer region.     

拓扑绝缘体(Bi0.5Sb0.5)2Te3薄膜中的线性磁阻

本文报道了拓扑绝缘体(Bi_0.5Sb_0.5)₂Te₃薄膜中线性磁阻问题的系统性研究工作. 此体系中, 线性磁阻在很宽的温度和磁场范围内出现: 磁场高达18 T时磁阻仍没有饱和趋势, 并且当温度不高于50 K时, 线性磁阻的大小对温度的变化不敏感. 栅压调控化学势可明显改变线性磁阻的大小. 当化学势接近狄拉克点时, 线性磁阻最为显著. 这些结果说明电荷分布的不均匀性是引起该材料线性磁阻的根源.     

应力调控BlueP/XTe2(X=Mo,W)范德瓦耳斯异质结电子结构及光学性质理论研究

通过第一性原理计算探讨了蓝磷烯与过渡金属硫化物MoTe₂/WTe₂形成范德瓦耳斯异质结的电子结构和光学性质,以及施加双轴应力对相关性质的影响.计算结果表明,形成BlueP/XTe₂(X=Mo,W)异质结,二者能带排列为间接带隙type-Ⅱ并有较强的红外光吸收,同时屏蔽特性增强.随压缩应力增加,BlueP/XTe₂转变为直接带隙type-Ⅱ能带排列最后转变为金属性;随拉伸应力增加,异质结转变为间接带隙type-Ⅰ能带排列.外加应力也能有效调控异质结的光吸收性质,随压缩应力增加吸收边红移,光吸收响应拓展至中红外光谱区且吸收系数增大;BlueP/MoTe₂较BlueP/WTe₂在中红外至红外光区间表现出更强的光吸收响应;静态介电常数ε1(0)大幅增加.结果表明,压缩应力对BlueP/MoTe₂和BlueP/WTe₂能带排列、光吸收特性均有显著的调控作用,其中BlueP/MoTe₂对调控更敏感,这些特性也使BlueP/XTe₂异质结在窄禁带中红外半导体材料及光电器件具有令人期待的应用价值.     

NdFe10M2(M=Mo,Cr)渗C(N)化合物的结构和内禀磁性研究

本文采用气—固反应，将Ｃ、Ｎ原子渗入到ＮｄＦｅ₁₀Ｍ₂结构中的间隙位，不改变它们的ＴｈＭｎ₁₂型结构，进而研究了ＮｄＦｅ₁₀Ｍ_xZ_x（ｚ＝Ｃ，Ｎ）的内禀磁性，Ｃ，Ｎ原子对它们的磁性影响不尽相同，其中ＮｄＦｅ₁₀Ｍｏ₂Ｃ_0.8有单轴各向异性，磁晶各向异性场Ｈ_s＝１１６．０ｋＯｅ。最后对样品进行了穆斯堡尔谱测量，研究了它们的超精细场特性。 关键词：     

Nb-X(X=Y,Zr)共掺杂SnO_2电子结构的第一性原理研究

本文采用第一性原理方法研究了Nb-X(X=Y,Zr)共掺杂SnO_2能带结构与态密度,探讨了其磁性产生的机理.研究结果表明,Nb-Y共掺杂SnO_2体系自旋向上和自旋向下的能带、态密度完全对称,总磁矩为0μB;Nb-Zr共掺杂的SnO_2体系自旋向上和自旋向下的能带与态密度在费米能级处都出现了不对称的情况,出现耦合现象,其总磁矩为0.933μB;分析Nb-Y共掺杂SnO_2的能带结构与态密度得到自旋向上和自旋向下的能带禁带中的4条杂质能级来源于Nb-Y共掺杂SnO_2电子的施主与受主能级;NbZr共掺杂SnO_2体系产生磁性的原因在于Nb和Zr的d轨道的引入.     

CO$lt;sub$gt;2$lt;/sub$gt;激光烧结合成负热膨胀材料Sc$lt;sub$gt;2$lt;/sub$gt;($lt;i$gt;M$lt;/i$gt;O$lt;sub$gt;4$lt;/sub$gt;)$lt;sub$gt;3$lt;/sub$gt;($lt;i$gt;M$lt;/i$gt;=W,Mo)及其拉曼光谱

用CO₂激光烧结合成了负热膨胀材料Sc₂(WO₄)₃和Sc₂(MoO₄)₃. 实验表明, 激光合成负热膨胀材料Sc₂(WO₄)₃和Sc₂(MoO₄)₃属于快速合成技术, 合成一个样品的时间仅需几秒到十几秒, 具有快速凝固的特征; X射线衍射和拉曼光谱分析表明, 所合成的材料为正交相结构, 且具有较高的纯度; 变温拉曼光谱分析表明, 所合成的材料在室温以上没有相变, 但可能有微弱的吸水性; 在对Sc₂O₃, MoO₃, WO₃, Sc₂(MoO₄)₃和Sc₂(WO₄)₃拉曼光谱分析的基础上, 给出了激光光子能量及原料和合成产物的声子能级图, 分析了激光烧结合成的机理. 激光光子能量转化为激发声子的能量是光热转化的主要通道, 原料在熔池中反应并快速凝固形成最终产物. 关键词： 负热膨胀材料 合成 激光烧结 拉曼光谱     

First-principles study on the electronic structure and optical properties of T12Cd2（SO4）3 and Rb2Cd2（SO4）3

With the help of ab initio full-potential linearized augmented plane wave （FPLAPW） method, calculating the electronic structure and linear optical properties is carried out for XCd2（SO4）3 （X =Tl, Rb）. The results show that Tl2Cd2（SO4）3 （TlCdS） has a larger band gap than Rb2Cd2（SO4）3 （RbCdS） and the energy bands for RbCdS are more dispersive than those of TlCdS. From their partial densities of states （PDOS）, we have observed that the hybridization between S ionic 2p and O atomic 2p orbitals forms SO4 ionic groups. The remarkable difference between RbCdS and TlCdS is, however, the degree of hybridization between cation （Tl and Rb） and its surrounding oxygen atoms. In the view of quantum chemistry, the strong p-d hybridization indicates the existence of their cation ionic bonds （Cd-O, Rb-O, and Tl-O）. The calculations of TlCdS and RbCdS show their optical properties to be less anisotropic. Their anisotropies in the optical properties mainly occur in a low photon energy region of 5-16 eV.     

Microwave and sub-mmwave study of CH3SiH3 including the perturbation-allowed torsion-vibration difference band (ν12=0,ν6=3)↔(ν12=1,ν6=0)

The vibration-torsion-rotation Hamiltonian in CH₃SiH₃ has been investigated using Fourier transform microwave methods and tunable sideband far-infrared spectroscopy. Four different studies have been carried out. First, the Q-branch of the torsion-vibration difference band (ν₁₂=0,ν₆=3)↔(ν₁₂=1,ν₆=0) has been measured between 17.8 and 26.6 GHz. When three quanta of the torsional mode ν₆ are excited in the ground vibrational state (gs) for (σ=−1) torsional sublevels with K=6, these transitions become allowed through resonant Coriolis-like coupling to the lowest lying degenerate mode ν₁₂ with no quanta of ν₆ excited. Second, direct l-doubling transitions in the state (v₁₂=1, v₆=0) have been observed between 8.3 and 17.5 GHz for both torsional sublevels σ=0 and σ=±1. In the limit that the intervibrational interactions vanish, the σ-splitting between lines of the same J would be difficult to resolve, but frequency differences of more than 1 GHz due to these interactions have been determined. Third, the (J=1←0) spectrum just below 22 GHz has been re-measured with higher resolution for 0?v₆?4 in the gs and for (v₆=0) in ν₁₂. Finally, the (J=45←44) spectrum near 1 THz has been obtained for 0?v₆?2 in the gs. A global data set of 3423 frequencies has been formed by merging the present 123 measurements with the data set used recently in the simultaneous analysis of the ν₁₂ and ν₅ bands by Schroderus et al. [J. Chem Phys. 115 (2001) 1392]. By refining the (gs/ν₁₂/ν₅) Hamiltonian developed in this earlier work in which the torsional motion is grouped with the vibrational degrees of freedom, a good fit to within experimental error has been obtained by varying 45 parameters. A fit of comparable quality has also been obtained using a similar analysis in which the torsional motion is grouped with the rotational degrees of freedom. The values of the molecular constants determined in the two models are compared.     

Influence of fluoride on f-f transitions of Eu in LiEuM2O8 (M=Mo, W)

The influence of fluoride on the luminescence of LiEuM₂O₈ (M=Mo, W) was studied. LiEuMo₂O₈ and LiEuW₂O₈ formed the whole range of solid solutions, which emitted intense red luminescence under the excitations by 395, 465 and 535 nm wavelengths. When doped with fluoride, the materials also formed solid solutions and the luminescent intensity was remarkably enhanced. The phosphor with optimized compositions in this system would be a promising red component for solid-state lighting devices based on GaN light-emitting diodes.     

Bi离子掺杂GeO2-Al2O3-M(M=Na2O，BaO，Y2O3)玻璃的光学性质

用高温熔融法制备了Bi离子掺杂浓度为1mol%的GeO-B₂O₃-Na₂O (GBNB)，GeO₂-Al₂O₃-Na₂O(GANB)，GeO₂-Al₂O₃-BaO(GABB)和GeO₂-Al₂O₃-Y₂O₃(GAYB)玻璃.测定了样品玻璃的差热曲线、吸收、发射光谱及荧光衰减曲线.实验发现GBNB，GANB，GAYB，GABB的吸收边带逐步发生红移.由于这些吸收边带是由Bi³⁺的6s²电子到Bi⁵⁺ 6s⁰空轨道的跃迁引起.因此推断GBNB，GANB，GAYB，GABB玻璃中Bi⁵⁺离子的含量逐步增加.在GABB，GAYB，GANB三个样品中观察到发光中心约1220nm超宽带荧光发射.荧光强度从GABB，GAYB，GANB逐步减弱，荧光半高宽和荧光寿命逐步变小.这些超宽带的荧光归属为Bi⁵⁺离子的发光所致.从吸收与荧光光谱的变化，推断在GeO₂-Al₂O₃玻璃中引入BaO，Y₂O₃组分有利于Bi⁵⁺离子的形成.讨论了BaO，Y₂O₃化学组分对Bi离子在玻璃中的价态影响的内在机理. 关键词： 5+离子')" href="#">Bi⁵⁺离子 超宽带发光 吸收带 荧光寿命     

Preparation and properties of disordered NaBi(XO4)2, X=W or Mo, crystals doped with rare earths

NaBi_1−xRE_x(XO₄)₂, X=W or Mo and RE=Pr, Nd, Ho, Er and Yb single crystals have been grown by the Czochralski technique. Rare earth concentrations about 3.5×10²⁰ cm⁻³ have been achieved in crystals with good optical quality. Melt stability is obtained by synthesising NaBi(XO₄)₂ from the precursor Na₂X₄O₁₃ phase and minimising Mo volatility. The strength of W and Mo compounds to chemical attack and thermal annealing in several atmospheres is reported. Mo compound is etched by inorganic acids and becomes coloured after vacuum annealing. The optical absorption, photoluminescence and refractive indices of the hosts are characterised and show a dichroic character. The lattice disorder induces broadening of the 10 K optical absorption of the rare earth impurities.     

Etude des transitions de phases des composes Rb2KMO3F3, Cs2KMO3F3 et Cs2RbMO3F3 (M = Mo,W)

Crystallographic, micro-D.T.A., dielectric and pyroelectric measurements have been performed for the Rb₂KMO₃F₃, Cs₂KMO₃F₃ and Cs₂RbMO₃F₃ (M = Mo, W) compounds. Two types of transitions have been detected : the first one, for Rb₂KMoO₃F₃ at low temperature, is due to the disappearance of the superstructure detected for Rb₃MoO₃F₃α, the second one is of ferroelectric - paraelectric type (Rb₂KMO₃F₃ and Cs₂RbMO₃F₃ ; M = Mo, W). The transition temperatures have been compared vs the size of the alcaline ions and the nature of the M-O bonds. The increase of the transition temperatures from the A₂A'MO₃F₃ to the A₃MO₃F₃ compounds is likely due to the simultaneous presence of the A⁺ cations in the former ones in 6 and 12 coordination sites.     

First principles study of structural, vibrational and electronic properties of graphene-like MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers

Using first principles calculations, we investigate the structural, vibrational and electronic structures of the monolayer graphene-like transition-metal dichalcogenide (MX₂) sheets. We find the lattice parameters and stabilities of the MX₂ sheets are mainly determined by the chalcogen atoms, while the electronic properties depend on the metal atoms. The NbS₂ and TaS₂ sheets have comparable energetic stabilities to the synthesized MoS₂ and WS₂ ones. The molybdenum and tungsten dichalcogenide (MoX₂ and WX₂) sheets have similar lattice parameters, vibrational modes, and electronic structures. These analogies also exist between the niobium and tantalum dichalcogenide (NbX₂ and TaX₂) sheets. However, the NbX₂ and TaX₂ sheets are metals, while the MoX₂ and WX₂ ones are semiconductors with direct-band gaps. When the Nb and Ta atoms are doped into the MoS₂ and WS₂ sheets, a semiconductor-to-metal transition occurs. Comparing to the bulk compounds, these monolayer sheets have similar structural parameters and properties, but their vibrational and electronic properties are varied and have special characteristics. Our results suggest that the graphene-like MX₂ sheets have potential applications in nano-electronics and nano-devices.     

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...