Hydroxyapatite nanoparticles (HAp NPs) bare and doped with cobalt, nickel or copper were obtained via hydrothermal synthesis method and fully characterized by X-ray diffraction, Raman spectroscopy, Fourier-transform infrared spectroscopy, transmission electron microscopy techniques. It was shown that doping impact the band gap. The density function theory (DFT) calculations were employed to investigate the electrical properties of the hydroxyapatite with usage of functionals in local density approximation (LDA) and generalized gradient approximation (GGA). Two approaches to quantum-chemical calculations within DFT were considered. The densities of states were calculated for as-prepared samples and study of correlation between the calculated and experimental values of band gap was carried out. Revealed patterns provide a new viewpoint on the choice of dopants for biocompatible pigments and scaffold materials with semiconductor properties.

通过水热合成法获得了裸露的，掺杂有钴，镍或铜的羟基磷灰石纳米粒子（HAp NPs），并通过X射线衍射，拉曼光谱，傅里叶变换红外光谱，透射电子显微镜技术对其进行了全面表征。结果表明，掺杂会影响带隙。利用密度泛函理论（DFT）计算来研究羟基磷灰石的电学性质，并在局部密度逼近（LDA）和广义梯度逼近（GGA）中使用功能。考虑了两种在DFT中进行量子化学计算的方法。计算所制备样品的状态密度，并对带隙的计算值与实验值之间的相关性进行研究。