The magnetic properties of pressurized CsV₃Sb₅ calculated by using a hybrid functional

Abstract

Based on the hybrid functional, we find that the magnetic moment on vanadium atoms in pressurized CsV3Sb5 can be triggered by the phase transition from ISD to pristine pattern combined with the suppression of CDWs by pressure.

Investigations of Pressurized Lu–N–H Materials by Using the Hybrid Functional

“…Conversely, using a hybrid functional, the calculated structural parameters and band gap are more consistent with experimental data . Our previous research has also demonstrated the ability of the hybrid functional to accurately describe the pressure-induced spin crossover behaviors of strongly correlated materials such as Fe-bearing MgO, MnPS 3 , and CsV 3 Sb 5 . It should be noted that for the study of Lu–N–H materials the hybrid functional method outperforms the GGA + U method.…”

“…The first-principles calculation was performed utilizing the Vienna ab initio Simulation Package (VASP). , All structures, including the lattice constants and the atomic positions, are fully relaxed based on the Heyd–Scuseria–Ernzerhof functional (HSE06) with a separation parameter of 0.2 and a default mixing parameter of AEXX = 0.25. This default setting in HSE06 is widely applied in studying various types of correlated materials and there is a lot of typical research inferring that this set of parameters in HSE06 successfully describes strongly correlated systems. − The cutoff energy for plane wave expansion is set to 400 eV. The energy and force convergence thresholds are set to 1 × 10 –6 eV and 0.01 eV Å –1 .…”

“…49 Our previous research has also demonstrated the ability of the hybrid functional to accurately describe the pressure-induced spin crossover behaviors of strongly correlated materials such as Fe-bearing MgO, 50 MnPS 3 , 51 and CsV 3 Sb 5 . 52 It should be noted that for the study of Lu−N−H materials the hybrid functional method outperforms the GGA + U method. This is due to two factors.…”

Effective six-band model and unconventional spin-singlet pairing in Kagome superconductor CsV3Sb5

“…Though the local magnetic moment was argued to be absent [37], the observation of the anomalous Hall effect in KV 3 Sb 5 [38] strongly favors the presence of a local magnetic field, hence the local spins. The first-principles electronic structure calculations also suggested there exist local magnetic moments in CsV 3 Sb 5 [23,24]. The result, the ratio 123 T 1 / 121 T 1 of Sb approaches to 3.4 at zero temperature limit [20], demonstrates that the process involving magnetic fluctuations dominates in spin-lattice relaxation at low temperature in CsV 3 Sb 5 .…”

“…Once such Kagome compounds [3] become superconductive [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21], the long-term searching relationship between quantum spin liquid phase and unconventional superconductivity seems link with each other; recently found novel Kagome lattice compounds AV 3 Sb 5 (A = K, Rb, Cs) have been attracting great research interest . Through recent great efforts, many physical properties of AV 3 Sb 5 , including the electronic structures [3,[22][23][24][25], normal-state [3,27] and superconducting-state properties [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21] have gradually become clear. Several theoretical models were also proposed to address the chirality of the charge-density-wave state [31,32] and superconductivi...…”