简介：我们学习分子的氧的绑定到一(5，0)单身者原文如此围了nanotube，借助于密度功能的计算。在SiCNT表面上的地点的硅和碳原子的等边六角形的中心是为O2分子的最稳定的吸附地点，与一个有约束力的精力?38.22eV和1.698的平均SiO有约束力的距离?。我们也与abinitio测试了O2adsorbedSiCNT/CNT的稳定性在房间温度被执行了的分子的动力学模拟。而且，单个围的碳nanotubes上的O2的吸附被调查了。我们的第一原则的计算预言硅碳化物nanotubes的O2吸附的能力比碳nanotubes的好一些。这可能为煤气的察觉和精力存储有潜力。

简介：平衡格子常数，体积模量的温度依赖，规范的体积V/V-0的压力依赖，有弹性的常数C-ij和LaNi5水晶的体积模量用在GGA-PBE的假潜在的方法概括了的第一原则的飞机波浪被获得坡度近似以及伪泛音Debye模型。我们分析在体积模量和温度之间的关系直到1000K并且在不同温度获得在体积模量B和压力之间的关系。体积模量B与增加压力单调地增加，这被发现。而且，Debye温度的压力依赖和格子常数的压力衍生物成功地也被获得。计算结果与试验性的数据和另外的理论结果一致。

简介：Thediffusionmechanismofboroninbcc-Fehasbeenstudiedbyfirst-principlescalculations.Thediffusioncoefficientsoftheinterstitialmechanism,theB–monovacancycomplexmechanism,andtheB–divacancycomplexmechanismhavebeencalculated.ThecalculateddiffusioncoefficientoftheinterstitialmechanismisD0=1.05×10-7exp（-0.75eV/kT）m2·s-1,whilethediffusioncoefficientsoftheB–monovacancyandtheB–divacancycomplexmechanismsareD1=1.22×10-6f1exp（-2.27eV/kT）m2·s-1andD2≈8.36×10-6exp（-4.81eV/kT）m2·s-1,respectively.Theresultsindicatethatthedominantdiffusionmechanisminbcc-Feistheinterstitialmechanismthroughanoctahedralinterstitialsiteinsteadofthecomplexmechanism.ThecalculateddiffusioncoefficientisinaccordancewiththereportedexperimentresultsmeasuredinFe–3%Si–Balloy（bccstructure）.Sincethenon-equilibriumsegregationofboronisbasedonthediffusionofthecomplexesassuggestedbythetheory,ourcalculationreasonablyexplainswhythenon-equilibriumsegregationofboronisnotobservedinbcc-Feinexperiments.

简介：拓扑的半金属是量物质的最新发现的状态，它从绝缘体扩大了拓扑的状态的概念到金属并且在最近的年里吸引了大研究兴趣。一般来说，有三种拓扑的半金属，也就是迪拉克半金属，Weyl半金属，和节的线半金属。节的线半金属能为另外的拓扑的状态被看作先锋状态。例如，从如此的节的线开始说，节的线结构可能演变为Weyl点，把点变换成迪拉克，或由介绍联合的纺纱轨道(SOC)或集体术语成为拓扑的绝缘体。在这篇评论论文，我们介绍显示出节的线半金属状态的理论材料，包括所有碳Mackay-Terrones水晶(MTC)，anti-perovskiteCu3PdN，压的黑磷，和材料的帽子3家庭，并且我们在场为获得物质的如此的新奇状态的设计原则。

简介：结构，机械，电子，并且NaZnSb的结合的性质和阶段转变基于abinitio飞机波浪pseudopotential密度用概括坡度近似被探索功能的theory.With伪泛音Debye模型的帮助，我们探查Gr??????舀?

简介：用第一原则的计算，基于密度，功能的理论和nonequilibrium草地工作形式主义，我们通过金属酞毒学习了旋转运输(MPc，M=Ni，Fe，公司，Mn，Cr)分子与金nanowire电极连接了。我们发现MnPc，FePc，和CrPc分子的设备展出与CoPc和NiPc相比过滤效果的完美的旋转。而且，否定微分抵抗出现在FePc分子的设备。在不同偏爱电压的传播系数进一步被介绍理解这现象。这些结果将在为未来纳米技术设计设备是有用的。

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简介：Birefringenceattractsincreasingattentionduetoitsextensiveapplicationsintheimagingspectrometer,laserdevicesandopticalcomponents.Stimulatedbythediscoveryofthegiantbirefringence(GBF)inLaOBiS_2andAFBiS2,weexploreitsoriginbycheckingthreecompoundswithandwithouttheBiS_2layer:Bi_2OS_2(i.e.,BiOBiS_2),Bi_2O_2SandLaOAlS_2.ItisdemonstratedthatGBFappearsonlyinthecompoundswiththeBiS_2layerandisfurthermoreconfirmedinMOBiS_2(M=AI,Ga,InandSc)compounds.Theresultisusefulfordiscovering/developingnew-typebirefringentcrystalorevenmultifunctionalmaterials.

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简介：Thefullpotentiallinearizedaugmentedplanewave(FLAPW)methodisusedtostudythecrystalstructureandelectronicstructurepropertiesofPbFeo.5Nbo.5O3(PFN).Theoptimizedcrystalstructure,densityofstates,bandstructureandelectrondensitydistributionhavebeenobtainedtounderstandtheferroelectricbehaviourofPFN.TheanalysisresultofthedensityofstatesshowsthereisanobviouschangeofNbdstatesintheparaelectric-to-ferroelectricphasetransition.ThepolarizationresultshowsthatthecontributiontoferroelectricityofNbatomsislargerthanthatofFeatoms.InferroelectricphasethereisahybridizationofFed-OpandNbd-OpinferroelectricPFN.Thisisconsistentwiththeresultoftheelectronicbandstructure.Thishybridizationisresponsibleforthetendencytoitsferroelectricity.

简介：Basedonthedensity-functionaltheory,thispaperstudiesthegeometricandmagneticpropertiesofTinO(n=1-9)clusters.TheresultinggeometriesshowthattheoxygenatomremainsonthesurfaceofclustersanddoesnotchangethegeometryofTinsignificantly.Thebindingenergy,second-orderenergydifferenceswiththesizeofclustersshowthatTi7Oclusterisendowedwithspecialstability.ThestabilityofTinOclustersisvalidatedbytherecenttime-of-flightmassspectra.ThetotalmagneticmomentsforTinOclusterswithn=1-4,8-9areconstantwith2anddroptozeroatn=5-7.Thelocalmagneticmomentandchargepartitionofeachatom,andthedensityofstatesarediscussed.ThemagneticmomentoftheTinOisclearlydominatedbythelocalized3delectronsofTiatomswhiletheoxygenatomcontributesaverysmallamountofspininTinOclusters.

简介：电子结构和硫在钾dihydrogen磷酸盐(KDP)代替的黄磷的几何分发被第一原则的计算调查。点缺点在精力差距下面变窄到大约4.9eV，相应于在修正以后的355nm的二光子的吸收。这能在KDP晶体解释激光损坏抵抗的减少。而且，缺点扭曲水晶结构并且削弱契约，特别O-H契约，这些契约可以因此是第一个地点在激光照耀下面裂开。[从作者抽象]

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简介：ThispaperstudiestheequilibriumgeometriesandelectronicpropertiesofBenandBenLiclusters,upton=15,byusingdensity-functionaltheory(DFT)atB3LYP/6-31G(d)level.Thelowest-energystructuresofBenandBenLiclustersweredetermined.Theresultsindicatethatasinglelithiumimpurityenhancesthestabilityandchemicalreactivityoftheberylliumclusters.Itfindsthatthegeometriesofthehostclusterschangesignificantlyaftertheadditionofthelithiumatomforn≥8.Thelithiumimpuritypreferstobeontheperipheryofberylliumclusters,andoccupiesvertexsites.BothBe4Li,Be9Li,andBe13Liwerefoundtobeparticularlystablewithhigheraveragebindingenergy,localpeaksofsecond-orderenergydifferenceandfragmentationenergies.ForalltheBenLiclustersstudied,wefoundchargetransfersfromtheLitoBesiteandco-existenceofcovalentandmetallicbondingcharacteristics.更多还原

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简介：TheoptoelectronicandmagneticpropertiesofpureHoMnO3andHo0.67T0.33MnO3(T=La,Y)alloysinhexagonalphasearetheoreticallyinvestigatedbyusingthefirst-principlescalculations.TheinvestigationsareperformedbymeansofthedensityfunctionaltheorythroughusingthespinpolarizedgeneralizedgradientapproximationplustheHubbardpotential(SPGGA+U,Ueff=3eV).ThestudiedmaterialHoMnO3exhibitstwoindirectbandgaps:1.58eVforthespinupstateand0.72eVforthespin-downstatealongtheS–GdirectionwithintheSPGGA+Uapproximation.ItisfoundthatthebandgapofpureHoMnO3forthespin-upstateincreaseswithincreasingLaandYdopants.Theresultsshowthatallofthestudiedmaterialshavesemi-metallicbehaviorsforthespin-upstateandsemiconductingcharacterforthespin-downstate.ThesubstitutionsofLaandYforHoinHoMnO3causethestaticdielectricconstant(ε0)toincreaseinthexdirectionbuttodecreaseinthezdirection.ThecalculatedopticalconductivityspectrumofHoMnO3inalowenergyrangeisingoodagreementwiththerecentexperimentaldata.

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