【摘要】 Ｃｏ１－ ｘ Ｍｎｘ 合金的磁性强烈地依赖于其结构以及Ｍｎ 的相对含量．从第一性原理出发，用线性缀加平面波（ＬＡＰＷ） 方法，分别计算了ｘ ＝ ０００ ，０２５ ，０５０ ，０７５ ，１００ 的情况下，面心立方（ｆｃｃ） 和体心立方（ｂｃｃ） 结构的Ｃｏ１－ ｘ Ｍｎ ｘ 合金的电子结构和基态磁性．随ｘ 的增大，ｆｃｃ 结构的Ｃｏ１－ ｘＭｎ ｘ 合金的磁性从铁磁性和亚铁磁性变为反铁磁性；ｂｃｃ 结构Ｃｏ１－ ｘ Ｍｎｘ 合金从铁磁性减弱到亚铁磁性．较好地解释了有关Ｃｏ１ － ｘ Ｍｎ ｘ 合金的结构和磁性关联的实验结果更多还原

【Abstract】 The magnetism of Co\-\{1- x \}Mn\- x alloys strongly depends on their structure and the Mn content.An ab initio linearized augmented plane wave (LAPW)method has been carried out to provide the electronic and magnetic structures for the fcc and bcc Co\-\{1- x \}Mn\- x alloys with x =0\^00,0\^25,0\^50,0\^75 and 1\^00. By increasing the Mn content,the magnetism of fcc Co\-\{1- x \}Mn\- x alloys changes from ferromagnetism to ferrimagnetism,finally to antiferromagnetism;on the other hand, the magnetism of bcc Co\-\{1- x \}Mn\- x alloys changes from ferromagnetism to ferrimagnetism.A good agreement is reached between out calculations and the previous experimental results.更多还原