Exchange coupling and helical spin order in the triangular lattice antiferromagnet CuCrO₂ using first principles

The magnetic and electronic properties of the geometrically frustrated triangular antiferromagnet CuCrO2 are investigated by first principles through density functional theory calculations within the generalized gradient approximations (GGA)+U scheme. The spin exchange interactions up to the third nearest neighbours in the ab plane as well as the coupling between adjacent layers are calculated to examine the magnetism and spin frustration. It is found that CuCrO2 has a natural two-dimensional characteristic of the magnetic interaction. Using Monte-Carlo simulation, we obtain the Neel temperature to be 29.9 K, which accords well with the experimental value of 24 K. Based on non-collinear magnetic structure calculations, we verify that the incommensurate spiral-spin structure with (110) spiral plane is believable for the magnetic ground state, which is consistent with the experimental observations. Due to intra-layer geometric spin frustration, parallel helical-spin chains arise along the a, b, or a + b directions, each with a screw-rotation angle of about 120°. Our calculations of the density of states show that the spin frustration plays an important role in the change of d-p hybridization, while the spin-orbit coupling has a very limited influence on the electronic structure.     

简立方格子上界面的自旋S（1）反铁Ising模型研究

本依据献［１］用自旋Ｓ（１）Ｉｓｉｎｇ模型研究了具有近邻（Ｊ１）和次近邻（ＲＪ１）相互作用的简立方格子的（１００）、（１１０）和（１１１０界面性质。在体内为反铁磁相互作用下，分析了界面的基态，并用Ｍ－Ｃ方法计算了界面的低温性质，给出了ＳＣ格子的三类Ｔ－Ｒ界相图，由此讨论了二类界面相变（宏观刻面和粗化）及其在氯化钠晶体界面上的应用。     

钛酸钡的光学性质及其体积效应

钛酸钡(BaTiO_3, BTO)是铁电物理学和材料学领域具有代表性的研究对象.本文基于准粒子相互作用的GW方法研究BTO材料的光学性质,并研究了等应变情况下的体积效应.第一性计算结果表明,考虑了激子效应的GW (格林函数(G)-库仑势(W))方法得到的激发态性质更接近实验结果.引入等应变调控,发现体积膨胀会导致光学吸收峰红移,体积压缩则光学吸收峰蓝移.同时,探究了体积变化对BTO块材的自发极化和电子结构的影响,发现体积膨胀会使钛原子的d轨道和氧原子的p轨道杂化更显著,进一步导致材料自发极化的增大,而体积压缩对自发极化和dp杂化的影响正好相反.通过比较研究,还发现等应变的体积效应对极化的影响不如等应力体积效应明显.     

Influence of interface within the composite barrier on the tunneling electroresistance of ferroelectric tunnel junctions with symmetric electrodes

The interface with a pinned dipole within the composite barrier in a ferroelectric tunnel junction（FTJ） with symmetric electrodes is investigated.Different from the detrimental effect of the interface between the electrode and barrier in previous studies,the existence of an interface between the dielectric SrTiO₃ slab and ferroelectric BaTiO₃ slab in FTJs will enhance the tunneling electroresistance（TER） effect.Specifically,the interface with a lower dielectric constant and larger polarization pointing to the ferroelectric slab favors the increase of TER ratio.Therefore,interface control of high performance FTJ can be achieved.     

EFFECTS OF LONG-RANGE INTERACTIONS ON THE FERROELECTRIC FILM

The effect of long-range interactions on the spontaneous polarization and the Curie temperature of the ferroelectric film is investigated by use of the Landau theory. On the assumption that the nearest-neighbour interaction remains constant, we find that the spontaneous polarization and the phase transition temperature increase with the enhancement of the long-range interactions. In the case of positive extrapolation length, the critical thickness of the ferroelectric film, in which a size-driven phase transition occurs, decreases with the enhancement of the long-range interactions.     

Exchange coupling and helical spin order in the triangular lattice antiferromagnet CuCrO2 using first principles

The magnetic and electronic properties of the geometrically frustrated triangular antiferromagnet CuCrO2 are investigated by first principles through density functional theory calculations within the generalized gradient approxi- mations （GGA）＋U scheme. The spin exchange interactions up to the third nearest neighbours in the ab plane as well as the coupling between adjacent layers are calculated to examine the magnetism and spin frustration. It is found that CuCrO2 has a natural two-dimensional characteristic of the magnetic interaction. Using Monte Carlo simulation, we obtain the Neel temperature to be 29.9 K, which accords well with the experimental value of 24 K. Based on non- collinear magnetic structure calculations, we verify that the incommensurate spiral-spin structure with （110） spiral plane is believable for the magnetic ground state, which is consistent with the experimental observations. Due to intra-layer geometric spin frustration, parallel helical-spin chains arise along the a, b, or a＋ b directions, each with a screw-rotation angle of about I20°. Our calculations of the density of states show that the spin frustration plays an important role in the change of d-p hybridization, while the spin-orbit coupling has a very limited influence on the electronic structure.     

简立方格子上界面的自旋S（1）反铁磁Ising模型研究

本文依据文献［１］用自旋Ｓ（１）Ｉｓｉｎｇ模型研究了具有近邻（Ｊ１）和次近邻（ＲＪ１）相互作用的简立方格子的（１００）、（１１０）和（１１１）界面性质．在体内为反铁磁相互作用下，分析了界面的基态，并用Ｍ－Ｃ方法计算了界面的低温性质，给出了ＳＣ格子的三类Ｔ－Ｒ界面相图，由此讨论了二类界面相变（宏观刻面和粗化）及其在氯化钠晶体界面上的应用．     

非对称自旋-轨道耦合系统的多体量子相干含时演化

本文以具有非对称性自旋相互作用的三体自旋系统为研究对象,重点研究了三体量子相干含时演化规律.采用精确量子对角化和基于量子主方程的数值模拟方法,讨论了三体量子系统中多种量子相干组分及其退相干.研究发现,量子相干组分的含时演化与整个系统的初态量子特性紧密相关.当初态为可分离纯态时,在较短时间内,非对称相互作用有利于增加多体量子相干度.这些量子相干度因受噪声影响而逐渐衰减.当初态为类Werner态时,量子相干度的分布满足加和性,即三体量子相干度等于所有两体量子相干度之和.自旋之间非对称相互作用和环境噪声都会引起三体量子相干度大于所有两体量子相干度之和.这些结论有助于多体量子资源的制备.     

无规电阻网络的等效电阻

以Y←→△、串联、并联变换为基础，介绍一种计算二维无规电阻网络的等效电阻的普适计算方法。     

Electron self-energy and effective mass in a single heterostructure

In this paper, we investigate the electron self-energy and effective mass in a single heterostructure using Greenfunction method. Numerical calculations of the electron self-energy and effective mass for GaAs/A1As heterostructure are performed. The results show that the self-energy (effective mass) of electrons, which incorporate the energy of electron coupling to interface-optical phonons and half of the three-dimensional longitudinal optical phonons, increase (decrease) monotonically from that of interface polaron to that of the 3D bulk polaron with increasing the distance between the positions of the electron and interface.