First-PrinciplesStudy应力对5d过渡金属氧化物NaOsO3的电子结构的影.PDF

Advances in Condensed Matter Physics 凝聚态物理学进展, 2017, 6(2), 43-50 Published Online May 2017 in Hans. /journal/cmp /10.12677/cmp.2017.62006 The Strain Effect on the Band Gap of NaOsO : 3 First-Principles Study Xiaoxuan Ma, Jun Hu* College of Physics, Optoelectronics and Energy, Soochow University, Suzhou Jiangsu th th st Received: May 8 , 2017; accepted: May 28 , 2017; published: May 31 , 2017 Abstract Exploring the physical properties of materials under external strain is crucial for the development of their potential applications. Through first-principles calculations, we studied the effect of ex- ternal strain on the electronic and magnetic properties of NaOsO3. We found that the band gap of NaOsO3 shows abnormal behavior under compressive strain. the band gap decreases as the com- pressive strain increases. Analysis of the electronic structures reveals that different regions in the Brillouin zone have different responses to the external strain, because of the corresponding dif- ferent wavefunctions. For the places contributed from the bonding states of the hybridization be- tween Os-dxy and O-p orbitals, the band gap decreases as the external strain increases; while for the places contributed from the antibonding states of the hybridization between Os-dxz/yz and O-p orbitals, the band gap increases as the external strain increases. This intriguing feature of the band gap is of potential applications in the future electronic devices. Keywords First-Principles, Strain effect, Band Gap, Slater Antiferromagnetic Insulator, NaOsO3 应力对5d过渡金属氧化物NaOsO 的电子结构