發(fā)布時(shí)間：2018-06-15 02:10

  本文選題：結(jié)構(gòu)相變 + 光學(xué)性質(zhì)��； 參考：《原子與分子物理學(xué)報(bào)》2017年02期

【摘要】：基于第一性原理平面波超軟贗勢(shì)法并結(jié)合局域密度近似,計(jì)算了(Mg_(0.875),Fe_(0.125))SiO_3鈣鈦礦和(Mg_(0.9),Fe_(0.1))SiO_3后鈣鈦礦晶體在高壓下的光學(xué)性質(zhì).計(jì)算數(shù)據(jù)表明:(1)鈣鈦礦的結(jié)構(gòu)相變將導(dǎo)致其吸收性增強(qiáng),證實(shí)了基于實(shí)驗(yàn)數(shù)據(jù)的推斷.(2)后鈣鈦礦二價(jià)鐵吸收帶的波數(shù)位置與實(shí)驗(yàn)觀(guān)測(cè)結(jié)果相近.(3)在后鈣鈦礦相區(qū),壓力將導(dǎo)致吸收帶的強(qiáng)度緩慢增加,但二價(jià)鐵自旋態(tài)的轉(zhuǎn)變對(duì)其吸收譜的影響卻非常微弱.(4)鈣鈦礦的結(jié)構(gòu)相變將導(dǎo)致其折射率升高;在后鈣鈦礦相區(qū),壓力及自旋態(tài)轉(zhuǎn)變對(duì)折射率的影響不明顯.(5)波數(shù)大約在12500 cm~(-1)以下,后鈣鈦礦折射率隨波數(shù)的增加而降低,鈣鈦礦的折射率則變化不大;波數(shù)大約在12500 cm~(-1)以上,鈣鈦礦折射率隨波數(shù)的增加而增大,后鈣鈦礦的折射率則顯著上升.
[Abstract]:Based on the first-principle plane-wave ultra-soft pseudopotential method and local density approximation, the optical properties of the perovskite crystals in the post-stack perovskite crystals have been calculated under high pressure. The calculated data show that the structural phase transition of the perovskite will increase its absorbability. It is confirmed that the wavenumber position of the absorption band of perovskite divalent iron based on the experimental data is similar to that of the experimental observation. 3) in the post-perovskite phase region, The intensity of absorption band will increase slowly due to pressure, but the effect of divalent iron spin state transformation on absorption spectrum is very weak. The structural phase transition of perovskite will lead to the increase of refractive index in the post-perovskite phase region, and in the post-perovskite phase region, the structure phase transition of perovskite will lead to the increase of refractive index. The influence of pressure and spin state transition on refractive index is not obvious. The wavenumber of perovskite is less than 12500 cm ~ (-1). After that, the refractive index of perovskite decreases with the increase of wave number, but the refractive index of perovskite does not change much, and the wave number is above 12500 cm ~ (-1). The refractive index of perovskite increases with the increase of wave number, but the refractive index of perovskite increases significantly after the increase of wave number.
【作者單位】： 四川師范大學(xué)物理與電子工程學(xué)院固體物理研究所;成都職業(yè)技術(shù)學(xué)院基礎(chǔ)部;中國(guó)工程物理研究院流體物理研究所沖擊波物理與炮轟物理重點(diǎn)實(shí)驗(yàn)室;
【基金】：中國(guó)工程物理研究院科學(xué)基金資助項(xiàng)目(2010A0201005) 四川省教育廳科技基金資助的課題(13ZA0152)
【分類(lèi)號(hào)】：O469

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