x

## 留言板

First-principles study on the electronic structures of the ladder compound NaV2O4F

## First-principles study on the electronic structures of the ladder compound NaV2O4F

Hu Fang, Ming Xing, Chen Gang, Wang Chun-Zhong, Wei Ying-Jin, Huang Zu-Fei, Fan Hou-Gang
• #### Abstract

The electronic structures of ladder structural compound NaV2O4F are studied by first-principles calculations with pseudo-potential plane-wave method and spin-polarized generalized gradient approximation (GGA) based on density functional theory (DFT). Four possible spin-ordered states are simulated and the calculated results reveal that the magnetic ground state of NaV2O4F is the antiferromagnetic (AFM) state with AFM interactions both inside the rungs and along the ladder legs. The insulating behavior is successfully simulated with a band gap of about 1.0eV. According to crystal-field theory, the dxy orbitals of V atoms located in the VO4F pyramids have the lowest energy and are split from other d orbitals. The covalent interaction on the rungs becomes weak with the presence of F-ions. Using the calculated total energies for the various spin-ordered states of NaV2O4F, the spin exchange coupling constants are fit out with Noodleman's broken symmetry method. The calculated results indicate that there are ferromagnetic(FM) interactions between the ladders with competitive strength to that on the rungs and thereby NaV2O4F may not be a spin-ladder material.

• Funds:

#### Cited By

•  [1] Fang Wen-Yu, Zhang Peng-Cheng, Zhao Jun, Kang Wen-Bin. Electronic structure and photocatalytic properties of H, F modified two-dimensional GeTe. Acta Physica Sinica, 2020, 69(5): 056301. doi: 10.7498/aps.69.20191391 [2] Ren Xian-Li, Zhang Wei-Wei, Wu Xiao-Yong, Wu Lu, Wang Yue-Xia. Prediction of short range order in high-entropy alloys and its effect on the electronic, magnetic and mechanical properties. Acta Physica Sinica, 2020, 69(4): 046102. doi: 10.7498/aps.69.20191671 [3] Xu Xian-Da, Zhao Lei, Sun Wei-Feng. First-principles on the energy band mechanism for modifying conduction property of graphene nanomeshes. Acta Physica Sinica, 2020, 69(4): 047101. doi: 10.7498/aps.69.20190657 [4] Liu Xiang, Mi Wen-Bo. Structure, Magnetic and Transport Properties of Fe3O4 near Verwey Transition. Acta Physica Sinica, 2020, 69(4): 040505. doi: 10.7498/aps.69.20191763 [5] . Effect of Swift Heavy Ions Irradiation on the Microstructure and Current-Carrying Capability in YBa2Cu3O7-δ High Temperature Superconductor Films. Acta Physica Sinica, 2020, (): . doi: 10.7498/aps.69.20191914 [6] Wang Jing-Li, Chen Zi-Yu, Chen He-Ming. Design of polarization-insensitive 1 × 2 multimode interference demultiplexer based on Si3N4/SiNx/Si3N4 sandwiched structure. Acta Physica Sinica, 2020, 69(5): 054206. doi: 10.7498/aps.69.20191449 [7] Zhao Jian-Ning, Liu Dong-Huan, Wei Dong, Shang Xin-Chun. Thermal rectification mechanism of one-dimensional composite structure with interface thermal contact resistance. Acta Physica Sinica, 2020, 69(5): 056501. doi: 10.7498/aps.69.20191409 [8] . Preparing GaN nanowires on Al2O3 substrate without catalyst and its optical property research. Acta Physica Sinica, 2020, (): . doi: 10.7498/aps.69.20191923 [9] . The influence of the secondary electron emission characteristic of dielectric materials on the microwave breakdown. Acta Physica Sinica, 2020, (): . doi: 10.7498/aps.69.20200026 [10] . The physics-based model of AlGaN/GaN high electron mobility transistor outer fringing capacitances. Acta Physica Sinica, 2020, (): . doi: 10.7498/aps.69.20191931 [11] Luo Duan, Hui Dan-Dan, Wen Wen-Long, Li Li-Li, Xin Li-Wei, Zhong Zi-Yuan, Ji Chao, Chen Ping, He Kai, Wang Xing, Tian Jin-Shou. Design of femtosecond electron diffractometer with adjustable gap. Acta Physica Sinica, 2020, 69(5): 052901. doi: 10.7498/aps.69.20191157 [12] Zhang Meng, Yao Ruo-He, Liu Yu-Rong. A channel thermal noise model of nanoscaled metal-oxide-semiconductor field-effect transistor. Acta Physica Sinica, 2020, 69(5): 057101. doi: 10.7498/aps.69.20191512 [13] Dong Zheng-Qiong, Zhao Hang, Zhu Jin-Long, Shi Ya-Ting. Influence of incident illumination on optical scattering measurement of typical photoresist nanostructure. Acta Physica Sinica, 2020, 69(3): 030601. doi: 10.7498/aps.69.20191525 [14] . Molecular dynamics study on structural characteristics of Lennard-Jones supercritical fluids. Acta Physica Sinica, 2020, (): . doi: 10.7498/aps.69.20191591 [15] Bai Jia-Hao, Guo Jian-Gang. Theoretical studies on bidirectional interfacial shear stress transfer of graphene/flexible substrate composite structure. Acta Physica Sinica, 2020, 69(5): 056201. doi: 10.7498/aps.69.20191730 [16] . Diagnosis of capacitively coupled plasma driven by pulse-modulated 27.12 MHz by using an emissive probe. Acta Physica Sinica, 2020, (): . doi: 10.7498/aps.69.20191864 [17] Huang Yong-Feng, Cao Huai-Xin, Wang Wen-Hua. Conjugate linear symmetry and its application to \begin{document}${\mathcal{P}}{\mathcal{T}}$\end{document}-symmetry quantum theory. Acta Physica Sinica, 2020, 69(3): 030301. doi: 10.7498/aps.69.20191173 [18] Li Chuang, Li Wei-Wei, Cai Li, Xie Dan, Liu Bao-Jun, Xiang Lan, Yang Xiao-Kuo, Dong Dan-Na, Liu Jia-Hao, Chen Ya-Bo. Flexible nitrogen dioxide gas sensor based on reduced graphene oxide sensing material using silver nanowire electrode. Acta Physica Sinica, 2020, 69(5): 058101. doi: 10.7498/aps.69.20191390 [19] Liu Hou-Tong, Mao Min-Juan. An accurate inversion method of aerosol extinction coefficient about ground-based lidar without needing calibration. Acta Physica Sinica, 2019, 68(7): 074205. doi: 10.7498/aps.68.20181825
•  Citation:
##### Metrics
• Abstract views:  3086
• Cited By: 0
##### Publishing process
• Received Date:  27 August 2008
• Accepted Date:  05 November 2008
• Published Online:  20 February 2009

## First-principles study on the electronic structures of the ladder compound NaV2O4F

• 1. (1)吉林大学材料科学与工程学院,长春 130012; (2)吉林大学材料科学与工程学院,长春 130012；吉林大学物理学院,长春 130012; (3)吉林大学材料科学与工程学院,长春 130012；吉林师范大学凝聚态物理研究所,四平 136000

Abstract: The electronic structures of ladder structural compound NaV2O4F are studied by first-principles calculations with pseudo-potential plane-wave method and spin-polarized generalized gradient approximation (GGA) based on density functional theory (DFT). Four possible spin-ordered states are simulated and the calculated results reveal that the magnetic ground state of NaV2O4F is the antiferromagnetic (AFM) state with AFM interactions both inside the rungs and along the ladder legs. The insulating behavior is successfully simulated with a band gap of about 1.0eV. According to crystal-field theory, the dxy orbitals of V atoms located in the VO4F pyramids have the lowest energy and are split from other d orbitals. The covalent interaction on the rungs becomes weak with the presence of F-ions. Using the calculated total energies for the various spin-ordered states of NaV2O4F, the spin exchange coupling constants are fit out with Noodleman's broken symmetry method. The calculated results indicate that there are ferromagnetic(FM) interactions between the ladders with competitive strength to that on the rungs and thereby NaV2O4F may not be a spin-ladder material.

/