BiTiO3电子结构及光学性质的第一性原理研究

采用基于第一性原理的赝势平面波方法, 对BiTiO₃的多种结构进行了计算. 计算结果表明, C1C1结构最为稳定, 对应晶格参数为a=b=5.606 Å, c=9.954 Å; α=β=105.1°, γ=61.2°. 进一步对C1C1结构的BiTiO₃的能带结构、电子性质和光学性质进行了研究, 发现BiTiO₃是间接带隙半导体, 其费米面附近的能带主要由Ti-3d和O-2p层的电子态构成. 通过介电函数、复折射率和反射率等的研究, 发现BiTiO₃的光学性质为近各向同性.     

Si在TiAl3中取代行为的第一性原理研究

采用基于密度泛函理论的第一性原理方法,研究了Si原子在TiAl₃中的格点取代行为.通过对不同原子被置换后的c/a值、形成能以及电子态密度的计算和比较,发现Si原子倾向于取代TiAl₃中的Al原子,其取代行为主要由系统的电子结构决定,计算结果与实验相符.为了进一步研究Si原子的取代行为,对Si原子占据的格点以松散或紧凑分布下体系的总能、形成能以及电子态密度进行了计算,结果表明Si原子倾向于取代TiAl₃中松散分布的Al（2）原子.对c/a值的计算表明,随Al（2）格点Si原子浓度的增加,c/a值逐渐增大;而当Si取代Al（1）格点时,c/a值随Si原子浓度的增加而减小.研究表明,Si在TiAl₃中的极限固溶度介于12.5at%—18.75at%之间. 关键词： 密度泛函理论 第一性原理 电子结构 3')" href="#">TiAl₃     

NdNi2Ge2化合物的结构和电磁输运性质

利用非自耗真空电弧熔炼法制备了NdNi₂Ge₂化合物样品,采用X射线粉末衍射技术和Rietveld全谱拟合分析方法测定了其晶体结构. 结果显示该化合物的空间群为I4/mmm,点阵参数为:a=4.120(1),c=9.835(0),Z=2,Nd原子占据2a晶位,Ni原子占据4d晶位,Ge原子占据4e晶位. NdNi₂Ge₂化合物呈现顺磁性,应用居里-外斯定律拟合计算得到居里-外斯常数为25.8,居里-外斯温度为6.24 K. 有效势磁矩为3.69μ_B,这与理论计算Nd³⁺的磁矩相符,表明磁矩主要源于Nd³⁺. 电阻率变化范围为0.3 Ω ·μm^-1-1 Ω ·μm,电阻曲线拟合显示NdNi₂Ge₂呈半金属性. 关键词： 2Ge₂')" href="#">NdNi₂Ge₂ Rietveld结构精修 电磁输运     

γ-LiAlO2上非极性ZnO薄膜制备及其光谱性质研究

利用激光脉冲沉积(PLD)技术在(302)γ-LiAlO₂衬底上成功生长了非极性的a面(1120) ZnO薄膜. 衬底温度为350℃时，薄膜是混合取向(a向和c向)，以c面ZnO为主，且晶粒尺寸分布很宽；提高温度达500℃，薄膜变为单一的(1120)取向，摇摆曲线半高宽0.65°，晶粒尺寸分布趋窄，利用偏振透射谱可以明显看出其面内的各向异性. 衬底温度650℃下制备的样品晶粒继续长大，虽然摇摆曲线半高宽变大，但光致发光谱(PL)带边发射峰半高宽仅为105meV，比在350℃，500℃下制备的样品小1/5. 关键词： 非极性ZnO 2')" href="#">γ-LiAlO₂ PLD 透射谱     

新型BCN化合物的结构表征和相转变

将石墨和六方氮化硼(h-BN)混合粉球磨120h形成的非晶B-C-N粉在4.5GPa，1600K等温退火45min. XRD，TEM和Raman散射测量结果表明，高压合成的产物由晶格常数为a₁=0.2551nm，c₁=0.6716nm的六方Ⅰ相和a₂=1.2360nm，c₂=0.8570nm的六方Ⅱ相组成，其中六方Ⅱ相为B-C-N 新相. 在室温该新相在1279，1368，1398cm^-1出现三个特征Raman峰. 变温Raman测量结果表明，在测量温度T=93K时，样品中的主要相为六方Ⅰ相，随着温度的升高，六方Ⅰ相逐渐向六方Ⅱ相转变，当T>473K时，六方Ⅰ相完全转变成六方Ⅱ相. 当温度从673K降到93K过程中，样品又从六方Ⅱ相逐渐变回到六方Ⅰ相. 对这一相变的机理进行了讨论. 关键词： B-C-N 机械球磨 高温高压 相转变     

单晶和孪晶的Zn0.96Co0.04O稀磁半导体薄膜的制备与研究

采用分子束外延技术分别在不同晶面的蓝宝石（sapphire Al₂O₃）基片上制备了沿c轴生长的Zn_0.96Co_0.04O稀磁半导体薄膜.发现在Al₂O₃（1120）晶面（a面）上薄膜是二维层状外延生长的高质量单晶薄膜,而在Al₂O₃（0001）晶面（c面）上薄膜却具有有趣的孪晶结构,部分区域相互之间有一个30°的面内转动来减少和基片之间的失配度.在孪晶薄膜中存在的这些相互旋转形成的区域界面上会引起载流子强烈的散射作用,导致载流子迁移率的下降和平均自由程的缩短.利用X射线吸收精细结构技术证明了无论单晶还是孪晶的Zn_0.96Co_0.04O薄膜中所有的Co都以+2价替代进入了ZnO的晶格,而没有形成任何杂相.而对其磁性研究发现,孪晶的薄膜样品比高质量的单晶薄膜样品具有大得多的饱和磁矩.这充分说明孪晶薄膜中的铁磁性来源与缺陷有关.我们还对铁磁性耦合机制进行了探讨. 关键词： Co掺杂ZnO 稀磁半导体 X射线吸收精细结构 单晶和孪晶薄膜     

利用金属有机物化学气相沉积技术生长的a面GaN表面形貌和位错的研究

采用金属有机物化学气相淀积技术在r面蓝宝石衬底上制备了a面GaN薄膜,用熔融的KOH在400 ℃对样品分别腐蚀1.0,1.5和2.0 min.用扫描电镜、原子力显微镜、X射线衍射谱和阴极射线荧光对腐蚀前后的表面形貌进行分析.研究表明,400 ℃下腐蚀1.5 min后出现了长平行四边形的条纹状,这是由于无极化的a面GaN表面极性各向异性,c向与m向上N原子悬挂键密度不同,同时稳定性不同,对OH^-离子的吸附能力不同造成的,其中沿c方向易于腐蚀.同时,a面GaN腐蚀后出现了六角突起.我们认为这与穿透位错有关,而其形貌则与GaN薄膜的位错局部极性有关. 关键词： a面GaN')" href="#">a面GaN 堆垛层错 极性     

非化学计量配比La0.67Sr0.33-x□xMnO3的结构和输运性质的研究

利用固相反应法制备了非化学计量配比的类钙钛矿锰氧化物La_0.67Sr_0.33-x□_xMnO₃(0<x≤0.33),研究了A位空位对材料的晶体结构和输运性质的影响.对粉末X射线衍射谱的Rietveld全谱拟合表明样品均为单相,在x=0到x=0.33空位浓度范围内晶体对称性没有发生变化,均具有三方对称性,空间群为R3c< 关键词： 非化学计量配比锰氧化物 Rietveld全谱拟合 结构分析 输运性质     

微结构对Eu掺杂Bi4Ti3O12铁电薄膜铁电性能的影响

采用金属有机物分解法在Pt/Ti/Si(111)基底上制备了退火温度分别为600℃,650℃,700℃的Bi_3.15Eu_0.85Ti₃O₁₂(BET)铁电薄膜,并对其结构及铁电性能进行了测试,再使用扫描探针显微镜对BET薄膜的电畴翻转进行了实时观测.BET薄膜c畴发生180°畴变的最小电压为+6V,而r畴由于其高四方性,即使极化电压增至+12V也不会发生翻转.薄膜的铁电性主要源于c畴的极化,随着退火温度的升高,c畴的区域面积增加,BET薄膜的剩余极化强度随之增大.退火温度为700℃的BET薄膜剩余极化强度达到84μC/cm². 关键词： 铁电薄膜 电畴翻转 扫描探针显微镜     

AlFe单晶薄膜微结构与热力学性质研究

采用PLD方法,在573 K条件下制备了AlFe单晶合金薄膜.X射线衍射与透射电子衍射表明,AlFe空间点群为PM-3M,晶格常数a =0.297 nm (略大于bcc-Fe的晶格常数,a =0.293 nm),且AlFe晶体结构为bcc-Fe晶格体心Fe原子被Al取代产生的新结构.采用第一性原理与准谐德拜模型研究了AlFe合金的化学势与热力学性能,计算表明AlFe合金具有更低的化学势,导致在生长过程只出现AlFe相.与此同时,AlFe合金具有与bc 关键词： PLD AlFe单晶薄膜 第一性原理 准谐德拜模型     

FeTe as a candidate material for new iron-based superconductor

Tetragonal FeSe is a superconductor with a transition temperature T_c of 8 K and shows a huge enhancement of T_c with applying pressure. Tetragonal FeTe has a structure very analogous to superconducting FeSe, but does not show superconducting transition. We investigated the pressure effect of resistivity on FeTe. The resistivity at room temperature decreased with increasing pressure. An anomaly in resistivity around 80 K shifted towards a lower temperature with increasing pressure.     

Phase transition in a chloro-elpasolite,Cs2KInCl6

Using high-purity starting materials, we synthesized a new room-temperature Cs₂KInCl₆ phase (I): monoclinic (C2/c), a = 25.484(11), b = 7.699(2) and c = 13.225(3) Å, β = 100.69(3)°. A ferroelasticparaelastic phase transition is noted at T_c = 100°C (by Thermal Analysis and X-ray, Raman-scattering, electrical permittivity versus temperature) leading to the prototype Fm3m phase(II) with a = 10.870(5) Å, quenchable when very slightly spoiled by impurities.     

Comparison of superconducting parameters of A 15- and σ-phases of Nb−Pt

The superconducting properties of A 15- and σ-phases of the system Nb−Pt were investigated. Alloys of compositions Nb₃Pt, Nb₂Pt, and Nb₆₂Pt₃₈ were prepared by arc melting and subjected to optical microscopic and x-ray analysis for structure determination. The transition temperatures were measured inductively as well as resistively. The temperature dependences of critical fields were measured up to 35 kG. The A 15-phase has aT _c value of 8.97K and a zero temperature upper critical fieldH _c2(0) of 100 kG as compared to aT _c value of 2.14K and anH _c2(0) value of 14kG for the σ-phase. A comparison with theoretical upper critical field values seems to indicate that a spin-orbit coupling mechanism is responsible for the higher value ofH _c2(0) in the case of the A 15-phase alloy. The temperature dependent resistance up to 300 K is also measured and discussed for both the phases.     

X-ray diffraction analysis and occurrence of multiple phases in Bi-Sr-Ca-Cu-O superconductors

Starting composition 1112 for Bi-Sr-Ca-Cu-oxide yields multiphase super-conductors with the proportion of constituent phases depending sensitively on the annealing temperature. The R-T curves show zero resistivity and the transition corresponding toT _c = 80 K phase prominently. However, indexing of X-ray diffraction peaks reveals presence of 80 K (lowT _c) as well as 108 K (highT _c) phase. The lowT _c phase thus corresponds to the orthorhombic structure with a unit cell ofa = 5.4Å,b = 27 Å andc = 30.56 Å. This is further understood to be composed of a pseudotetragonal cell ofa =b = 5.41 Å. The highT _c phase similarly pertains to the orthorhombic structure withc = 36 Å.     

Structural transformations of K<Subscript>3</Subscript>H(SO<Subscript>4</Subscript>)<Subscript>2</Subscript> crystals with variations in temperature

Single crystals of the K₃H(SO₄)₂ compound are investigated using X-ray diffraction on Xcalibur S and Bruker diffractometers. The structure of the low-temperature monoclinic phase is refined (space group C2/c, z = 4, a = 14.698(1) Å, b = 5.683(1) Å, c = 9.783(1) Å, β = 103.01(1)°, T = 293 K, Bruker diffractometer), the structural phase transition is revealed, and the structure of the high-temperature trigonal phase is determined (space group R \(\bar 3\) m, z = 3, a = 5.73(1) Å,c = 21.51(1) Å,T = 458 K, Xcalibur diffractometer).     

Spin susceptibility of neutron-irradiation-disordered YBa2Cu3O6.9 in the normal and superconducting states

The spin-spin relaxation rate ⁶³ T ₂ ⁻¹ of ⁶³Cu nuclei in CuO₂ layers is measured in the normal and superconducting states of the compound YBa₂Cu₃O_6.9 (T _c ^onset =94 K) subjected to radiation-induced disordering by a fast-neutron flux Φ to T _c ^onset =68 K (Φ=7×10¹⁸ cm⁻²) and T _c ^onset <4 K (Φ=12×10¹⁸ cm⁻²). It is found that as the structural disorder increases, the contribution of the indirect spin-spin interaction ⁶³ T _2G ⁻¹ , which is related to the value of the spin susceptibility at the boundary of the Brillouin zone of the copper planes χ_s(q={π/a; π/a}), decreases slightly at the transition to the superconducting state for the initial sample and remains unchanged for the weakly disordered sample. This behavior of the short-wavelength contribution to the spin susceptibility attests to the stability of the x ²−y ² symmetry of the energy gap against structural disorder, in accordance with proposed theoretical models of Cooper pairing for high-T _c cuprates. Pis’ma Zh. éksp. Teor. Fiz. 67, No. 3, 172–177 (10 February 1998)     

Orthorhombic structure: a necessity in superconducting 1-2-3 compounds

X-ray and resistivity measurements on YBa₂Cu₃O_7−δ (1-2-3) samples show that for the same but low oxygen concentration,δ⋍0·55, no superconducting transition down to 4·2 K is observed for the tetragonal phase samples while the orthorhombic phase shows aT _c ∼ 31 K. The effect of oxygen concentration onT _c is isolated.T _c=91±1 K has, however, been observed continuously for the normal oxygen annealed samples,δ⋍0·07. The experimental results suggest strongly the necessity of the 1-2-3 compound to be in the orthorhombic phase for the superconducting mechanism to be operative.     

Superconductivity,crystallization, and structural relaxation of the new metallic glass system La1−x Si x (0.15≤x≤0.27)

New metallic glass alloys have been prepared by melt spinning of La–Si samples in a pumped system. The superconducting transition temperature,T _c , increases linearly with the La concentration, from 3.00 K at 73 at. % La to 3.80 K at 85 at. %. Three new metastable phases: -, -, and -La₃Si, were formed by annealing and crystallizing amorphous La₃Si. Their crystal structures are orthorhombic (a=6.32 Å,b=8.06 Å,c=9.96 Å), hcp (a=10.55 Å,c=5.05 Å), and tetragonal (a=6.92 Å,c=5.05 Å) resp.T _c increased to 3.75 K, 6.00 K and 6.80 K, resp. During low temperature anneals of an amorphous La₃Si alloy,T _c changed logarithmically with time.On leave from Institute of Physics, Academica Sinica, Beijing, China     

Trissarcosine barium(2 + ) dibromide—a new complex of N‐methylglycine

We obtained a new complex containing sarcosine (CH₃NH₂⁺CH₂COO⁻) and barium(2 + ) dibromide (TSBB) in 3:1 molar ratio, as well as its deuterated analog. Single‐crystal X‐ray diffraction measurements show that TSBB crystallizes in the monoclinic system, space group P2(1)/c. The unit cell parameters are as follows: a = 18.345(4) Å, b = 10.668(2) Å, c = 8.9212(18) Å, β = 91.86(3)°, and Z = 4. The structure was determined with final R₁ = 0.0396 (for I > 2σI). The crystal possesses a pseudohexagonal symmetry down c axis showing the resemblance to the crystal structure of trissarcosine calcium chloride (TSCC). There are N HBr hydrogen bonds (HB) of six types. TSBB crystal undergoes a phase transition at 416 K (heating)–415 K (cooling) of continuous nature. The spectroscopic [Infrared (IR) and Raman] investigation of the crystal was performed at room temperature. The results are discussed with respect to the crystallographic data, as well as the results obtained for TSCC crystal. Copyright © 2008 John Wiley & Sons, Ltd.     

Pressure and temperature variation of the depolarized light scattering spectra of the fragile glass-former liquid salol

The pressure and temperature dependences of the depolarized light scattering spectra of salol have been measured at isobaric condition P = 1 bar for T between 328 and 393 K, and at isothermal condition T = 343 K for P between 1 and 625 bar, i.e. outside the metastable liquid region. The experimental results for both the α- and β-relaxations can be well described by the Mode Coupling Theory. The independence of the power-law parameters a, and consequently b and γ, from the thermodynamic variables T and P is demonstrated.The critical temperature T _c at 1 bar and the critical pressure P _c at T = 343 K have been determined from the normal liquid state. Received 2 May 2000