First-principles study on the effect of high In doping on the conductivity of ZnO

Based on the density functional theory (DFT), using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly In-doped supercells of Zn0.9375In0.0625O and Zn0.875In0.125O are constructed, and the geometry optimizations of the three models are carried out. The total density of states (DOS) and the band structures (BS) are also calculated. The calculation results show that in the range of high doping concentration, when the doping concentration is hihger than a specific value, the conductivity decreases with the increase of the doping concentration of In in ZnO, which is in consistence with the change trend of the experimental results.     

How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of α-amino acids

Hydrogen bonding is one of the most important and ubiquitous interactions present in Nature. Several studies have attempted to characterise and understand the nature of this very basic interaction. These include both experimental and theoretical investigations of different types of chemical compounds, as well as systems subjected to high pressure. The O–H..O bond is of course the best studied hydrogen bond, and most studies have concentrated on intermolecular hydrogen bonding in solids and liquids. In this paper, we analyse and characterise normal hydrogen bonding of the general type, D–H...A, in intramolecular hydrogen bonding interactions. Using a first-principles density functional theory approach, we investigate low energy conformers of the twenty α-amino acids. Within these conformers, several different types of intramolecular hydrogen bonds are identified. The hydrogen bond within a given conformer occurs between two molecular groups, either both within the backbone itself, or one in the backbone and one in the side chain. In a few conformers, more than one (type of) hydrogen bond is seen to occur.

Interestingly, the strength of the hydrogen bonds in the amino acids spans quite a large range, from weak to strong. The signature of hydrogen bonding in these molecules, as reflected in their theoretical vibrational spectra, is analysed. With the new first-principles data from 51 hydrogen bonds, various parameters relating to the hydrogen bond, such as hydrogen bond length, hydrogen bond angle, bond length and vibrational frequencies are studied. Interestingly, the correlation between these parameters in these bonds is found to be in consonance with those obtained in earlier experimental studies of normal hydrogen bonds on vastly different systems. Our study provides some of the most detailed first-principles support, and the first involving vibrational frequencies, for the universality of hydrogen bond correlations in materials.     

First principles investigation on the ultra‐incompressible and hard TaN

The structural, electronic, and mechanical properties of TaN were investigated by use of the density functional theory (DFT). Eight structures were considered, i.e., hexagonal WC, TaN, NiAs, wurtzite, and CoSn structures, cubic NaCl, zinc‐blende and CsCl structures. The results indicate that TaN in TaN‐type structure is the most stable at ambient conditions among the considered structures. Above 5 GPa, TaN in WC‐type structure becomes energetically the most stable phase. They are also stable both thermodynamically and mechanically. TaN in WC‐type has the largest shear modulus 243 GPa and large bulk modulus 337 GPa among the considered structures. The volume compressibility is slightly larger than diamond, but smaller than c‐BN at pressures from 0 to 100 GPa. The compressibility along the c axis is smaller than the linear compressibility of both diamond and c‐BN. The estimated hardness is 34 GPa. Thus, TaN in WC‐type structure is a potential candidate to be ultra‐incompressible and hard. The unique mechanical properties of TaN in WC‐type structure would make it suitable for applications under extreme conditions. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009     

Thermodynamic Formalism and Multifractal Analysis of Conformal Infinite Iterated Function Systems

We develop the thermodynamic formalism for equilibrium states of strongly Hölder families of functions. These equilibrium states are supported on the limit set generated by iterating a system of infinitely many contractions. The theory of these systems was laid out in an earlier paper of the last two authors. The first five sections of this paper except Section 3 are devoted to developing the thermodynamic formalism for equilibrium states of Hölder families of functions. The first three sections provide us with the tools needed to carry out the multifractal analysis for the equilibrium states mentioned above assuming that the limit set is generated by conformal contractions. The theory of infinite systems of conformal contractions is laid out in [13]. The multifractal analysis is then given in Section 7. In Section 8 we apply this theory to some examples from continued fraction systems and Apollonian packing.     

Exclusion Principles as Restricted Permutation Symmetries

We give a derivation of exclusion principles for the elementary particles of the standard model, using simple mathematical principles arising from a set theory of identical particles. We apply the theory of permutation group actions, stating some theorems which are proven elsewhere, and interpreting the results as a heuristic derivation of Pauli's Exclusion Principle (PEP) which dictates the formation of elements in the periodic table and the stability of matter, and also a derivation of quark confinement. We arrive at these properties by using a symmetry property of collections of the particles themselves as compared for example to the symmetry property of their wave function under interchange of two particles.     

Ag,Au,K吸附在W(001)表面上的功函数随外加电场的变化

基于局域密度泛函理论和第一性原理赝势法,计算了Ag,Au,K在W(001)表面上吸附时的功函数随外加电场的变化关系.从计算结果可以看到,所有吸附系统的功函数变化与外加电场强度变化之间呈线性关系.通过比较系统功函数随外加电场强度变化的斜率的不同,可以推断Ag—W(001)的键合作用与Au—W(001)键合作用之间的细致差别,表明了Au—W(001)键合作用会略强于Ag—W(001)间的键 关键词： 功函数变化 外加电场 第一性原理计算     

The consistent Mindlin’s thermopiezoelectric equations and the principle of virtual work

The thermal field vector, an overlooked concept of importance, is introduced for the consistency in Mindlin’s thermopiezoelectric equations. The gradient of the temperature increment is defined as the thermal field vector; an analogous to the electric and magnetic field vectors (i.e., the gradients of the electric and magnetic potentials). The thermal field vector is used to state the universal gradient equations, and then, the principle of virtual work.     

Tetragonal high-pressure phase of InI predicted from first principles

Ab initio particle swarm optimization algorithm for crystal structural prediction was employed to uncover the high-pressure crystal structure of indium iodide (InI). We have predicted one tetragonal high-pressure phase for InI with P4/nmm symmetry, which is energetically much superior to the previously proposed CsCl-type structure. The P4/nmm-InI possesses alternative stacking of double I and In layers. The arrangement of adjacent I and In layers of P4/nmm-InI is similar to that of the CsCl-type structure. The calculated electronic density of states supports a metallic character for this tetragonal phase that is similar to the high-pressure behavior of IIA-VIB families. Furthermore, the phase transition path from the ambient pressure TlI-InI→P4/nmm-InI has been discussed.     

单相多铁性体CaMn7O12的理论研究与固相合成

在理论研究方面,采用基于密度泛函理论(DFT)的第一性原理方法对CaMn_7O_(12)的晶体结构进行了计算和表征,对螺旋桨型磁序的电子结构及相变机制进行了理论分析和研究;在实验方面以TG-DSC为指导,采用固相反应法制备了单相多铁性体CaMn_7O_(12),并检测表征其磁、电学性能。磁学方面验证了CaMn_7O_(12)的2个磁相转变温度(T_(N1)=90 K和T_(N2)=45 K),测得其在10 K温度下存在磁滞回线(Mr=0.02 emu·g~(-1),Hc≈1 000 Oe);电学方面在室温条件下表征其在10 MHz频率时ε_r=280,tanδ=1.69。