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采用基于密度泛函平面波赝势方法(PWP)方法,计算了六角晶系2H-PbI2晶体的电子结构、力学性质和硬度。采用局域密度近似(LDA)方法计算的晶格常数、带隙、弹性常数与实验值和理论值符合较好。计算表明,2H-PbI2是一种直接带隙的半导体,带隙大约为2。38eV。运用复杂晶体硬度计算公式计算了六角晶系2H-PbI2晶体的硬度,硬度值大约为2. 54 GPa。还发现2H-PbI2晶体的各向异性非常明显。 相似文献
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Theoretical investigation on the electronic structure,elastic properties,and intrinsic hardness of Si<sub>2</sub>N<sub>2</sub>O 下载免费PDF全文
According to the density functional theory we systematically study the electronic structure, the mechanical prop- erties and the intrinsic hardness of Si2N2O polymorphs using the first-principles method. The elastic constants of four Si2N2O structures are obtained using the stress-strain method. The mechanical moduli (bulk modulus, Young’s mod- ulus, and shear modulus) are evaluated using the Voigt-Reuss-Hill approach. It is found that the tetragonal Si2N2O exhibits a larger mechanical modulus than the other phases. Some empirical methods are used to calculate the Vickers hardnesses of the Si2N2O structures. We further estimate the Vickers hardnesses of the four Si2N2O crystal structures, suggesting all Si2N2O phases are not the superhard compounds. The results imply that the tetragonal Si2N2O is the hardest phase. The hardness of tetragonal Si2N2O is 31.52 GPa which is close to values of β-Si3N4 and γ-Si3N4. 相似文献
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本研究探讨腹部彩超联合糖类抗原125(CA125)诊断卵巢浆液性肿瘤的价值。选取卵巢浆液性肿瘤患者80例,其中卵巢浆液性囊腺瘤患者23例,浆液性交界性肿瘤患者30例,浆液性癌患者27例,比较各组超声特征及血清CA125差异。浆液性交界性肿瘤、浆液性癌患者囊实性回声、有血流分布、腹水比例明显高于卵巢浆液性囊腺瘤患者(P<0.05),形态规则、边界清晰比例明显低于卵巢浆液性囊腺瘤患者(P<0.05);浆液性癌患者血清CA125为(301.45±104.42)U/mL,明显高于浆液性交界性肿瘤和卵巢浆液性囊腺瘤患者(P<0.05);浆液性交界性肿瘤患者血清CA125为(210.10±98.28)U/mL,明显高于卵巢浆液性囊腺瘤患者(P<0.05);超声联合血清CA125诊断浆液性癌的特异性、准确率和阳性预测值分别为90.57%、87.50%和81.48%,明显高于超声检查(P<0.05)。腹部彩超联合CA125鉴别诊断卵巢浆液性肿瘤有较好的价值。 相似文献
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利用单光束Z扫描技术,在波长532nm、脉宽8ns的条件下研究了新型的金属有机配合物ECuCl2(BOEP)2]的三阶非线性光学性质。由实验结果发现配位化合物虽然没有明显的非线性吸收性质,但是其三阶非线性折射率比相应配体大很多。探讨了配合物的结构和其三阶非线性光学性质的关系,认为配位化合物的丌共轭离域体系的增大和金属中心离子与配体之间的电子转移是配合物具有更大非线性折射率的主要原因。选择具有π键的配体与金属离子合成为配合物,使其非线性效应明显增强,这对合成性能更好的非线性材料有一定的参考价值。 相似文献
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采用基于密度泛函的平面赝势方法(PWP)和广义梯度近似(GGA),计算了未掺杂和掺杂稀土(Y,La)的γ-Si3N4中N-Y(La)键的布居值和它们的键长、掺杂后能带结构和态密度.发现掺杂后的带隙要减小,并且可能形成新的半导体,这将为找到新的半导体提供一个方向.还进一步研究了掺杂稀土(Y,La)后的光学性质,掺杂后有更高的静态介电常数,可以作为新的介电材料和好的折射材料,这对于一定的光学元件有潜在的应用前景. 相似文献
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Theoretical investigation on the electronic structure,elastic properties, and intrinsic hardness of Si2N20 下载免费PDF全文
According to the density functional theory we systematically study the electronic structure, the mechanical prop- erties and the intrinsic hardness of Si2N2O polymorphs using the first-principles method. The elastic constants of four Si2N2O structures are obtained using the stress-strain method. The mechanical moduli (bulk modulus, Young’s mod-ulus, and shear modulus) are evaluated using the Voigt-Reuss-Hill approach. It is found that the tetragonal Si2N2O exhibits a larger mechanical modulus than the other phases. Some empirical methods are used to calculate the Vickers hardnesses of the Si2N2O structures. We further estimate the Vickers hardnesses of the four Si2N2O crystal structures, suggesting all Si2N2O phases are not the superhard compounds. The results imply that the tetragonal Si2N2O is the hardest phase. The hardness of tetragonal Si2N2O is 31.52 GPa which is close to values of β-Si3N4 and γ-Si3N4. 相似文献
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采用基于密度泛函平面波赝势方法(PWP)方法,计算了六角晶系2H-PbI2晶体的电子结构、力学性质和硬度.采用局域密度近似(LDA)方法计算的晶格常数、带隙、弹性常数与实验值和理论值符合较好.计算表明,2H-PbI2是一种直接带隙的半导体,带隙大约为2.38eV.运用复杂晶体硬度计算公式计算了六角晶系2H-PbI2晶体的硬度,硬度值大约为2.54GPa.还发现2H-PbI2晶体的各向异性非常明显. 相似文献