压力对钙钛矿氧化物NiCrO3物理特性的影响
关键词 钙钛矿氧化物 NiCrO3 几何结构 电磁学性质 压力
毕业论文设计说明书（论文）外文摘要
Title Pressure effects on the physical properties
Of perovskite oxides of NiCrO3。
Abstract
In this paper, NiCrO3 for the study, using density functional theory , system theory to study the pressure on its geometry , electron spin characteristics , band structure , the impact of magnetic properties , Curie temperature, etc. , by antiferromagnetic perovskite oxide NiCrO3 hydrostatic pressure applied successfully got NiCrO3 modulation with half-metallic properties. When the pressure is higher than 80GPa, NiCrO3 by the antiferromagnetic semiconductors under pressure into a half-metallic antiferromagnetic , spin-up sub-band energy gap from 3.9eV down to 2.5eV; spin-down sub-band energy gap by 0.35eV reduced to zero . Ni, Cr , and only minor changes in the magnetic moment of O ions exert pressure range , while , Ni and Cr ions are rendered as high-spin state . Nair antiferromagnetic semiconductor with increasing temperature NiCrO3 pressure gradually increased from 270K and a pressure of about 60GPa , the maximum 321K; the half-metallic antiferromagnetic NiCrO3 Nair temperature of about 309K. Results of this study for the use of the material of the device under pressure , the effect of pressure on the physical properties of materials as well as through the effective regulation of the pressure of the physical properties of the material to provide theoretical guidance . In this paper, NiCrO3 for the study, using density functional theory , system theory to study the pressure on its geometry , electron spin characteristics , band structure , the impact of magnetic properties , Curie temperature, etc. , by antiferromagnetic perovskite oxide NiCrO3 hydrostatic pressure applied successfully got NiCrO3 modulation with half-metallic properties. When the pressure is higher than 80GPa, NiCrO3 by the antiferromagnetic semiconductors under pressure into a half-metallic antiferromagnetic , spin-up sub-band energy gap from 3.9eV down to 2.5eV; spin-down sub-band energy gap by 0.35eV reduced to zero . Ni, Cr , and only minor changes in the magnetic moment of O ions exert pressure range , while , Ni and Cr ions are rendered as high-spin state . Nair antiferromagnetic semiconductor with increasing temperature NiCrO3 pressure gradually increased from 270K and a pressure of about 60GPa , the maximum 321K; the half-metallic antiferromagnetic NiCrO3 Nair temperature of about 309K. Results of this study for the use of the material of the device under pressure , the effect of pressure on the physical properties of materials as well as through the effective regulation of the pressure of the physical properties of the material to provide theoretical guidance.
Keywords Perovskite NiCrO3 Structural property Electronic structrue pressure