Electronic Structure and Visible-Light Absorption of Transition Metals(TM=Cr,Mn, Fe,Co) and Zn-Codoped SrTiO_3: a First-Principles Study

First-principles calculations are performed on the influence of transition metal(TM=Cr, Mn, Fe, Co) as codopants on the electronic structure and visible-light absorption of Zn-doped Sr TiO_3. The calculated results show that(Zn,Mn)-codoped Sr TiO_3 requires the smallest formation energy in four codoping systems. The structures of the codoped systems display obvious lattice distortion, inducing a phase transition from cubic to rhombohedral after codoping. Some impurity Cr, Mn and Co 3d states appear below the bottom of conduction band and some Fe 3d states are located above the top of valence band, which leads to a significant narrowing of band gap after transition metal codoping. The enhancement of visible-light absorption are observed in transition metals(TM=Cr, Mn, Fe, Co) and Zn codoped Sr TiO_3 systems. The prediction calculations suggested that the(Zn,Mn)-and(Zn,Co)-codoped SrTiO_3 could be the desirable visible-light photocatalysts.     

Lattice Dynamics and Superconductivity of RuB2: A First-Principles Study

We report the first-principles linear response calculations on lattice dynamics and electron-phonon coupling （EPC） of superhard material RuB2. Phonon frequencies and eigenvectors are obtained throughout the whole Brillouin zone. The calculated EPC paracneters for the optical phonon modes at F indicate that the d electrons of transition metal play the most important role in deciding the superconducting behaviour, and there are sizeable contributions from B p electrons to EPC. Our calculated EPC constant is 0.41, and the estimated superconducting transition temperature Tc is 1.6K using the Coulomb pseudopotential u^＊ = 0.12, in excellent agreement with the experimental ones.     

Electronic,Magnetic and Photocatalytic Properties in(Fe,Ni)-Codoped SrTiO_3 with and without Oxygen Vacancies: a First-principles Study

The enhanced magnetic and photocatalytic properties of(Fe, Ni)-codoped SrTiO_3 with and without oxygen vacancies are investigated using the first-principles calculations based on the density functional theory plus U calculations. It is revealed that the structure phase transition associated with O vacancy imposes significant influence on magnetic and optical properties. The results show that the Ni oxidation state in(Fe, Ni)-codoped SrTiO_3 is about 2~+, which is different from that of 4~+ in Ni monodoped SrTiO_3 in previous experimental investigations. The presence of O vacancy leads to a semiconductor-half-metal transition in codoped SrTiO_3. The(Fe, Ni)-codoped SrTiO_3 without O vacancy produces an enhanced magnetization and induces a giant magnetic moment of 3 μB, while a relatively small magnetic moment of 0.36 μB is generated in(Fe, Ni)-codoped SrTiO_3 with O vacancy. The origin of the large enhancement of magnetic moment in(Fe, Ni)-codoped SrTiO_3 without O vacancy was ascribed to the reduced hybridization in Fe–O bonds and the enhanced hybridization in Ni–O bonds, which modulated antiferromagnetic spin structure. The dispersion of the conduction bands and valence bands of codoped SrTiO_3 is enhanced after codoping, which benefits the photocatalytic performance. Furthermore, the(Fe, Ni)-codoped SrTiO_3 shows a remarkable red-shift of absorption spectra edge and induces a strong optical absorption in the visible light region, indicating that it could be taken as a potential candidate for photocatalytic materials.     

ReB_2和WB_2电声耦合的第一性原理研究

采用基于密度泛函微扰理论的第一性原理方法研究了过渡金属化合物ReB2和WB2的声子和电声耦合作用.结果表明,ReB2和WB2都存在弱的电声耦合,电声耦合常数分别为0.23和0.44.电声耦合作用主要来源于B原子振动声子关联模式的贡献.估算得到ReB2的超导温度大约在0~1.5K,WB2的超导温度在0.8~10.7K(取μ*=0.15~0时).研究结果表明ReB2和WB2是一类弱的电声耦合超导体,WB2的超导温度大于ReB2的超导温度.