發(fā)布時間：2018-09-12 15:17

【摘要】：具有一定能量的光照導(dǎo)致低溫絕緣二氧化釩(VO_2)發(fā)生絕緣體金屬轉(zhuǎn)變.本文通過密度泛函理論的Heyd-Scuseria-Ernzerhof雜化泛函方法對含氧空穴的低溫絕緣VO_2非磁M1相進(jìn)行第一性原理研究.研究發(fā)現(xiàn),含氧空穴的M1的晶格參數(shù)幾乎不變,但氧空穴附近的長的V—V鍵長卻變短了.進(jìn)一步研究發(fā)現(xiàn),盡管純的非磁M1的帶隙是0.68 eV,但含O1和O2位的氧空穴非磁M1帶隙分別為0.23 eV和0.20 eV,同時含有O1和O2位氧空穴非磁M1帶隙為0.15 eV,這很好地解釋了實(shí)驗(yàn)結(jié)果.
[Abstract]:Low temperature insulating vanadium oxide (VO_2) is transformed into insulator metal by illumination with certain energy. In this paper, the Heyd-Scuseria-Ernzerhof hybrid functional method based on density functional theory is used to study the non-magnetic M1 phase of VO_2 insulated at low temperature with oxygen hole. It is found that the lattice parameters of M1 containing oxygen hole are almost unchanged, but the long V-V bond length near oxygen hole becomes shorter. It is further found that although the band gap of pure non-magnetic M1 is 0.68 eV, the band gap of non-magnetic hole M1 with O _ 1 and O _ 2 positions is 0.23 eV and 0.20 eV, respectively, and the band gap of O _ 1 and O _ 2 positions is 0.15 eV, which explains the experimental results well.
【作者單位】： 江蘇科技大學(xué)張家港校區(qū);南京大學(xué)物理學(xué)院固體微結(jié)構(gòu)國家實(shí)驗(yàn)室;
【基金】：國家自然科學(xué)基金批準(zhǔn)號(批準(zhǔn)號:U1332205,11274153,10974081,10979017) 江蘇科技大學(xué)博士科研啟動項(xiàng)目(批準(zhǔn)號:JKD120114001)資助的課題~~
【分類號】：O51

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