本项目将采用第一性原理的计算方法，设计出系列的碱土金属硼化物基磁性半导体结构模型，预测其高压下形成的可能性和基本物理性质；通过高温高压液固反应合成技术，结合物相结构分析手段，从实验上探索过渡金属Mn和磁性金属Fe、Co、Ni掺杂碱土金属硼化物单晶体的形成规律，合成出系列新型碱土金属(Ca、Sr)硼化物磁性半导体大尺寸单晶材料；采用物理性能测试系统(PPMS)和高温热导仪(TC-9000H)及Seeback系数测定仪等现代测试分析手段，研究所制备磁性半导体单晶体在2-1000K温度范围内的基本物理性质，阐明物理性质与晶体结构、价键结构和电子结构的关系，探索铁磁性元素掺杂碱土金属硼化物单晶体磁性和半导体性的形成机理。本项目开展的研究工作将在实验上制备系列具有优异磁性半导体性能的碱土金属硼化物晶体材料，为深入理解自旋电子材料的形成规律和物理性能以及自旋电子学器件的开发应用奠定研究基础。

In this project, a series of structural models of the alkaline-earth metal boride crystals with magnetic semiconductor property will be designed by first principles calculations. The forming possibility of these crystals under high pressure and their physical properties will be also predicted. We will explore the forming process of large alkaline-earth metal (Ca, Sr) borides crystals doped by transition metal Mn and magnetic Fe, Co, Ni using a special liquid-solid reaction between the metal and B under high pressure in combination with the structure analyses technic. Some new alkaline-earth metal boride magnetic semiconductors with larger size will be synthesized. The essential physical properties for these magnetic semiconductors will be measured in a temperature range of 2-1000K by a physical property measurement system (PPMS), thermal constants measuring apparatus (TC-7000H) and Seebeck coefficient measuring apparatus (ZET-2). We will elucidate the relation between the physical properties and the crystal structure, chemical bond state and electronic distribution to investigate forming mechanism of ferromagnetism and semiconductor properties found in these magnetic semiconductors. Basing on the research results obtained in this project, we should be able to synthesize several new metal borides with outstanding magnetic semiconductor property, which is a basic so as to further understand the formation and physical property of quantum spin state crystal materials, and exploit them in spintronic devices.