立方A^4＋M^5＋2O7型化合物与新型负热膨胀材料

概述了立方Ａ＾４＋Ｍ＾５＋２Ｏ７型化合物的结构特点，讨论了ＡＶ２－ｘＰｘＯ７型（Ａ＝Ｚｒ或Ｈｆ；ｘ＝０．１～１．２）及其部分取代的Ａ＾４＋１－ｙＢ＾４＋ｙＶ２－ｘＰｘＯ７型（Ｂ＝Ｔｉ，Ｃｅ，Ｔｈ，Ｕ，Ｍｏ，Ｐｔ，Ｐｂ，Ｓｎ，Ｇｅ或Ｓｉ；ｙ＝０．１～０．４）和Ａ＾４＋１－ｙＣ＾１＋ｙＤ＾３＋ｙＶ２－ｘＰｘＯ７型（Ｃ为碱金属元素，Ｄ为稀土金属元素）材料的负热膨胀性能。     

Fe（OH）3中微量金属离子对水热合成α—Fe2O3粒径的影响

本文研究了某些金属离子（Ａｌ＾３＋、Ｍｎ＾２＋、Ｚｎ＾２＋、Ｃｒ＾２＋、Ｎｉ＾２＋、Ｃｏ＾２＋）Ｆｅ（ＯＨ）３凝胶经水热法合成的α－Ｆｅ２Ｏ３微粉颗粒大小的影响。研究结果出现，随着金属离子的浓度在一定范围内（０．０１０－０．０５０ｍｏｌ·Ｌ＾－１）的增加，α－Ｆｅ２Ｏ３颗粒有减小的趋势。其中加入Ｃｏ＾２＋（０．０５０ｍｏｌ·Ｌ＾－１）、Ｍｎ＾２＋（０．１００ｍｏｌ·Ｌ＾－１）可以得到粒径为７５ｎｍ     

钙钛矿型复合氧化物LaMyM1‘—yO3的氧化还原性能的研究

用ＴＰＲ、ＸＲＤ和ＸＰＳ手段研究了Ｂ位二元复合钙钛矿型复合氧化物ＬａＭｙＭ１＇－ｙＯ３（Ｍ、Ｍ＇＝Ｍｎ、Ｆｅ、Ｃｏ；ｙ＝０．１－０．１）中过渡金属离子的氧化还原性能和还原过程。ＬａＭｎＯ３和ＬａＣｏＯ３及富Ｍｎ和富Ｃｏ样品的还原分为两步：第一步对应于高价过渡金属离子的还原，且不破坏钙钛矿的骨架结构，但可使晶体的对称性及缺陷浓度发生改变；第二步还原使钙钛矿结构破坏，还原产物中出现单元氧化物和金属单质     

Li1+2x+yAlxNdyTi2-x-ySixP3-xO12系统的锂快离子导体研究

Ｌｉ１＋２ｘ＋ｙＡｌｘＮｄｙＴｉ２－ｘ－ｙＳｉｘＰ３－ｘＯ１２锂快离子导体可以用精选的天然高岭石Ａｌ４「Ｓｉ４Ｏ１０」（ＯＨ）８为起始原料，经与Ｌｉ２Ｃｏ３、ＴｉＯ２、ＮＨ４Ｈ２ＰＯ４进行高温（８００－１０００℃固相反应约２０ｈ而制得，一个空间群属于Ｒ３Ｃ的固溶体导电相可在ｙ＝０．５，ｘ≤０．３和ｙ＝１．０，ｘ≤０．４的组成范围内发现，该盯具有较好的电导性较低的活化能，起始组成ｙ＝１．０，ｘ＝０．     

钙钛矿型复合氧化物LaM_yM_（1－y）~’O_3的结构与红外光谱研究

本文对Ｂ位二元复合钙钛矿型复合氧化物ＬａＭｙＭ１－ｙ’Ｏ３（Ｍ、Ｍ’＝Ｍｎ、Ｆｅ、Ｃｏ；ｙ＝０．０～１．０）的结构和红外光谱进行了研究．Ｂ位元素复合对Ｂ－Ｏ键强度有较大影响，Ｂ位离子之间的相互作用及ＢＯ６八面体畸变所导致的晶体结构的改变在红外光谱上有明显的反映，晶体结构的改变和红外光谱的变化有一定的对应关系．在Ｆｅ－Ｍｎ和Ｆｅ－Ｃｏ体系中，几何因素对Ｂ－Ｏ键伸缩振动频率的变化起主导作用，在Ｍｎ－ＣＯ体系中电子因素起主导作用．     

钙钛矿型复合氧化物LaM_yM_（1－y）~＇O_3的氧化还原性能的研究

用ＴＰＲ、ＸＲＤ和ＸＰＳ手段研究了Ｂ位二元复合钙钛矿型复合氧化物ＬａＭｙＭＯ３（Ｍ、Ｍ’＝Ｍｎ、Ｆｅ、Ｃｏ；ｙ＝０．０～１．０）中过渡金属离子的氧化还原性能和还原过程·ＬａＭｎＯ３和ＬａＣｏＯ３及富Ｍｎ和富Ｃｏ样品的还原分为两步：第一步对应于高价过渡金属离子的还原，且不破坏钙钛矿的骨架结构，但可使晶体的对称性及缺陷浓度发生改变；第二步还原使钙钛矿结构破坏，还原产物中出现单元氧化物和金属单质如Ｌａ２Ｏ３、ＭｎＯ、Ｃｏ．ＬａＦｅＯ３和富铁样品的还原过程比较复杂，温度低于１１２３Ｋ时结构基本保持不变，此温度范围内的还原主要是缺陷浓度的变化和高价金属离子数量的减少，第二种离子的加入及其之间的相互作用对样品的还原温度和氧化还原性能有明显的影响，这种影响的程度与样品的结构有关．Ｍｎ、Ｆｅ、Ｃｏ离子的氧化还原性能的强弱可用如下的反应表示：     

钙钛矿型复合氧化物LaMyM‘1—yO3的结构与红外光谱研究

本对Ｂ位二元复合钙钛矿型复合氧化物ＬａＭｙＭ＇１－ｙＯ３（Ｍ、Ｍ＇＝Ｍｎ、Ｆｅ、Ｃｏ；ｙ＝０．０·１．０）的结构和红外光谱进行了研究。Ｂ位元素复合对Ｂ－Ｏ键强度有较大影响，Ｂ位离子之间的相互作用及ＢＯ６八面体畸变所导致的晶体结构的改变在红外光谱上有明显的反映，晶体结构的改变和红外光谱的变化有一定的对应关系。在Ｆｅ－Ｍｎ和Ｆｅ－Ｃｏ体系中，几何因素对Ｂ－Ｏ键伸缩振动频率的变化起主导作用，在Ｍｎ－Ｃ     

MSnO_3和MSn_（0．5）Zr_（0．5）O_3（M＝Sr，Ba）的水热合

本文利用水热合成方法对ＭＳｎＯ３和ＭＳｎ（０．５）Ｚｒ（０．５）Ｏ３（Ｍ＝Ｓｒ，Ｂａ）的合成进行了研究，并采用ＸＲＤ、ＳＥＭ和ＩＣＰ等方法对产物进行了表征，结果表明：在Ｍ（ＯＨ）２－ＳｎＯ２（或ＳｎＯ２＋ＺｒＯ２）－ＫＯＨ体系中，当ＫＯＨ／Ｓｎ和ＫＯＨ／（Ｓｎ＋Ｚｒ）≥３０时，２６０℃下晶化５～７天，可获得ＭＳｎＯ３和ＭＳｎ（０．５）Ｚｒ（０．５）Ｏ３纯相，在Ｍ（ＯＨ）２－（ＳｎＯ２＋ＺｒＯ２）－ＫＯＨ－Ｈ２Ｏ体系中，可通过控制介质碱度来获得ＭＳｎＯ３＋ＭＺｒＯ３混合物和ＭＳｎ（０．５）Ｚｒ（０．５）Ｏ３，并根据合成规律初步探讨了反应过程．     

高温燃料电池阴极材料La（Sr）MnO3的电导性能研究

用固相合成法合成了（Ｌａ１－ｘＳｒｘ）１－ｙＭｎＯ３（ｘ＝０～５，ｙ＝０～０．１）单纯相化合物。在空气中用直流四探针法测定了各组成的电导率。测试温度范围为１００～９５０℃。其中（Ｌａ０．７Ｓｒ０．３）０．９５ＭｎＯ３具有最大的电导率。讨论了Ｌａ（Ｓｒ）ＭｎＯ３的电导机理。     

BaMnZnCoTi-W型铁氧体微波吸收剂的制备和特性研究

对用Ｃｏ２＋、Ｔｉ４＋部分置换Ｆｅ３＋的Ｂａ（ＭｎＺｎ）ａＣｏｂＦｅ１６－ｙＣｏ２＋０．５ｙＴｉ４＋０．５ｙＯ２７－Ｗ型平面六角晶系微波铁氧体吸收剂的制备和特性进行了研究,并对其复介电常数的实部ε′和虚部ε″、磁导率的实部μ′和虚部μ″、损耗随微波频率、Ｃｏ２＋、Ｔｉ４＋含量、涂层厚度的变化作了测试和分析,发现当ｙ＝１．０时铁氧体的吸收性能最佳,其最佳厚度为１．４０ｍｍ,吸收衰减最大达２７．５ｄＢ。     

The Effect of d-orbital Electrons of Transition Metals on the Electronic and Magnetic Properties of GaN:TM (TM: Cr, Mn, Fe, Co)

Based on the density functional theory and using the plane wave pseudopotential method, we study the effect of number of d-orbital electrons on the electronic and magnetic properties of GaN:TM (TM: Cr, Mn, Fe, Co). We consider the TM impurity in the samples studied to be 6.25%. Self- and non-self-consistent calculations are performed to calculate the density of states (DOSs) of the samples. Our results show that doping magnetic ions on the host semiconductor can induce spin polarization in the band gap of the doped sample. Cr and Mn doping leads to the ferromagnetic phase, while Fe and Co doping leads to the anti-ferromagnetic phase. In other words, as the number of d-orbital electrons increase, a transition from ferromagnetic to antiferromagnetic phase is observed. Besides, the gap between the valence band and the non-bonding states of the d-orbitals is reduced, and a reverse behavior is observed for the gap between the conduction band and the antibonding states of the d-orbitals. In addition, the magnetic moment of each transition metal is calculated.     

Spontaneous Polarization and Magnetic Investigation Of BiXO3 (X=Co,Mn, Fe,V, Zn): First-Principle Study

Spontaneous polarization and magnetic properties of BiXO3 with X = Co, Fe, Mn, V, and Zn have been studied using the full-potential, linear augmented plane wave (FP-LAPW) method with GGA and mBJ implemented in the WIEN2K code. The investigation shows that BiXO3 with X = Co, Fe, Mn, and Zn is stable in the antiferromagnetic state while for BiVO3, the magnetic stability was shown in the ferromagnetic state. The calculation shows the existence of a charge transfer between p states of oxygen and d states of Co and Fe for X = Co and Fe. The existence of Co, Fe, Mn, and V makes BiXO3 a non-absorbent compound. However, for Zn, the structure behaves as an absorbent compound especially in the visible light. We note that the spontaneous polarization is calculated with Berry phase BI and was found very close and comparable with other works.     

Structural and Magnetic Properties of Transition Metal-Adsorbed MoS<Subscript>2</Subscript> Monolayer

The electronic and magnetic properties of transition metal (TM) atoms (TM = Co, Cu, Mn Fe, and Ni) adsorbed on a MoS₂ monolayer are investigated by density functional theory (DFT). Magnetism appears in the case of Co, Mn, and Fe. Among the three magnetic cases, the Co-adsorbed system has the most stable structure. Therefore, we further study the interaction in the two-Co-adsorbed system. Our results show that the interaction between the two Co atoms is always ferromagnetic (FM) and the p–d hybridization mechanism results in such ferromagnetic states. However, the FM interaction is obviously suppressed by increasing the Co–Co distance, which could be well explained by the Zener–Ruderman–Kittel–Kasuya–Yosida (RKKY) theory. Moreover, similar magnetic behavior is observed in the two-Mn-adsorbed system and a longrange FM state is shown. Such interesting phenomena suggest promising applications of TM-adsorbed MoS₂ monolayer in the future.     

Influence of magnetic ion doping on structural,optical, magnetic and hyperfine properties of nanocrystalline SnO<Subscript>2</Subscript> based dilute magnetic semiconductors

This article reports the structural, optical and magnetic properties of transition metal (Ni, Co, Mn and Fe) doped SnO₂ nanoparticles prepared by modified Pechini sol–gel method. From the X-ray diffraction studies, it is obvious that all the synthesized samples show a phase purity of rutile tetragonal crystal structure of SnO₂. The morphology was studied and the particle sizes were estimated from the field emission scanning electron microscopy. From photoluminescence spectra, we observed emission due to the presence of singly ionized oxygen vacancies. Raman spectroscopy shows dominant peaks at 644 and 782 cm^?1 which were ascribed to A_1g and B_2g modes of the rutile structure. Isomer shifting due to dopant addition and large quadrupole splitting due to surface defects were observed in Mössbauer spectra. All the samples show ferromagnetic ordering up to 1 T. The relatively stronger ferromagnetic nature in Fe and Co doped SnO₂ is due to the strong p–d exchange interaction. In case of Ni and Mn doped SnO₂ samples, the lack of carrier-mediated interaction due to its inherent semiconducting nature reduces the total magnetic moment observed in these samples. The exchange coupling depends on the dopant type and its concentration.     

Magnetic Properties of SrO Doped with 3d Transition Metals

Based on the density functional theory and using the Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA) method, we study the (Sr, TM)O doped systems where TM = V, Cr, Mn, Fe, Co, and Ni atoms. In particular, we start first by relaxing the parameters of the corresponding structures. Then we discuss its electronic structures, magnetic stabilities, and half-metal properties using 3d transition metals. Among others, it has been shown that doping with Cr, Mn, Fe, and Co, the ferromagnetic phase can be stabilized using a double exchange mechanism. Moreover, we find that the half-metallic properties of these compounds are formed due to a large exchange splitting and the delocalized properties of the majority spin e _g state and the minority spin t _eg states.     

Probing interfacial properties of ferromagnetic/insulator bilayers with X-ray spectroscopies: Application to Fe,Co, Mn/MgO(0 0 1) interfaces

Electronic and magnetic properties of bcc Co, Fe and Mn(0 0 1) epitaxial monolayers in contact with a single-crystalline MgO(0 0 1) film were studied using X-ray photoemission spectroscopy (XPS), X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (XMCD) measurements. The XPS and XAS analysis clearly evidenced the weak hybridization between the MgO barrier and Fe or Co. On the contrary, a net oxidization of the Mn layer in contact with the MgO layer was observed. The magnetic properties were characterized by probing the XMCD signal of a unique atomic plane of transition metal in contact with MgO. The total magnetic moment per Co and Fe atoms were observed to increase compared to the bulk at the metal/oxide interface. Finally, Mn at the interface with MgO does not present any ferromagnetic behavior. This was assumed to be a consequence of the Mn oxidization.     

基于从头算法的TM金属共掺杂的ZnO基稀磁半导体的磁性研究(英文)

本文采用从头计算的方法研究了基于过渡性金属共掺杂Ⅱ-Ⅵ族稀释半导体的磁性和电子结构.并系统的研究了氧化锌基的稀释半导体铁磁态的稳定性和对其材料设计.在所有的共掺杂体系中,发现(Mn,Co),(Co,Ni)和(Mn,Ni)共掺杂体系是铁磁态的,而(Fe,Ni)共掺杂体系是自旋玻璃态.另一方面,Fe-,Co-和Ni掺杂ZnO基系统的稳态是铁磁态.同时,本文研究了ZnO基稀释半导体的载流子传导铁磁性,计算分析了电子态密度,铁磁态的稳定性.结合双交换和超交换理论解释共掺杂稀释半导体的磁性机理.     

Effects of Transition Metal (TM = V,Cr, Mn,Fe, Co,and Ni) Elements on Magnetic Mechanism of LiZnP with Decoupled Charge and Spin Doping

The electronic structure and magnetism of a series of 111-type diluted magnetic semiconductors Li(Zn,TM)P (TM = V, Cr, Mn, Fe, Co, and Ni) are investigated on the basis of density functional theory. Our results indicate that V-, Cr-, Mn-, and Fe-doped LiZnP are magnetic while Co- and Ni-doped LiZnP systems show no magnetisms. But all TM-doped LiZnP systems prefer antiferromagnetic behavior by magnetic coupling calculations. In contrast, V/Li- and Cr/Li-codoped LiZnP prefer ferromagnetic ordering, and Mn/Li-, Fe/Li- and Co/Li-codoped LiZnP display antiferromagnetic spin ordering. Hence, Li dopant is very vital for the ferromagnetic formation of Li(Zn,TM)P materials. It is revealed that the magnetic moments come mainly from the TM 3d orbitals. The ferromagnetic coupling between the TM atoms is explained by through-bond spin polarization. Our work demonstrates that the magnetic properties of Li(Zn,TM)P can be mediated by doping different TM atoms. These results may provide theoretical guidance for further experimental research on DMS.     

Functionalization of carbon nanotubes with magnetic nanoparticles: general nonaqueous synthesis and magnetic properties

A novel approach has been developed to synthesize magnetic nanoparticle and carbon nanotube (CNT) core-shell nanostructures, such as CoO/CNTs and Mn(3)O(4)/CNTs, by the nonaqueous solvothermal treatment of metal carbonyl on CNT templates using hexane as the solvent. The morphological and structural characterizations indicate that numerous cubic CoO or tetragonal Mn(3)O(4) nanoparticles are deposited on the surfaces of the CNTs to form CNT-based core-shell nanostructures. It is revealed that the hydrophobic interaction between nanoparticles and CNTs in hexane plays the critical role for the formation of CNT-based core-shell nanostructures. A physical property measurement system (PPMS-9, Quantum Design) analysis indicates that the CoO/CNT core-shell nanostructures show weak ferromagnetic performance at 300?K due to the ferromagnetic Co clusters and the uncompensated surface spin states, while the Mn(3)O(4)/CNT core-shell nanostructures display ferromagnetic behavior at low temperature (34.5?K), which transforms into paramagnetic behavior with increasing temperature.     

(Cr0.2Mn0.2Fe0.2Co0.2Mo0.2)B:A novel high-entropy monoboride with good electromagnetic interference shielding performance in K-band

A novel equimolar high-entropy(HE)transition metal monoboride,(Cr0.2Mn0.2Fe0.2Co0.2Mo0.2)B,was designed and prepared in powder and bulk form by high temperature elemental reac-tion method and spark plasma sintering(SPS)method,respectively.XRD analysis shows that HE(Cr0.2Mn0.2Fe0.2Co0.2Mo0.2)B possesses orthorhombic structure with Pnma space group.Through Rietveld refinement,the lattice parameters of HE(Cr0.2Mn0.2Fe0.2Co0.2Mo0.2)B are a=5.6675,b=2.9714,c=4.2209 and the theoretical density is 6.95 g/cm3.The Vickers hardness and electrical conductivity of HE(Cr0.2Mn0.2Fe0.2Co0.2Mo0.2)B bulk with relative density of 90％is 12.3±0.5 GPa and 0.49±0.04×106 S/m,respectively.Due to high electrical conductivity,HE(Cr0.2Mn0.2Fe0.2Co0.2Mo0.2)B bulk with 3.0 mm thickness displays superior EMI shielding performance in 18.0-26.5 GHz(K-band),and the average values of SET,SER,and SEA are 23.3 dB,13.9 dB,and 9.4 dB,respectively.The EMI shielding mechanism of HE(Cr0.2Mn0.2Fe0.2Co0.2Mo0.2)B mainly results from reflection.