819 citations · 1.1k across the 11 of their papers we have counts for
11 papers
Breakdown of broken-symmetry approach to exchange interaction
Naoya Iwahara, Zhishuo Huang, Akseli Mansikkamäki +1
Broken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT…
New tool for extraction of Os Mössbauer parameters with biologically relevant detection sensitivity
Iryna Stepanenko, Zhishuo Huang, Liviu Ungur +8
A large number of osmium complexes with osmium in different oxidation states (II, III, IV, VI) have been reported recently to exhibit good antiproliferative activity in cancer cell…
First-principles derivation of elastic interaction between Jahn-Teller centers in crystals via lattice Green's functions
Zhishuo Huang, Naoya Iwahara, Liviu F. Chibotaru
Jahn-Teller (JT) systems with strong and intermediate vibronic coupling are described in terms of local JT active vibrational modes. In JT crystals, the elastic interaction of thes…
Jahn-Teller effect in cubic fullerides AC
Zhishuo Huang, Munirah D. Albaqami, Tohru Sato +2
Compared to isolated C ions, characterized by a threedimensional equipotential trough at the bottom of the lowest adiabatic potential energy surface (APES), the Jahn-Te…
Multipolar exchange interaction and complex order in insulating lanthanides
Naoya Iwahara, Zhishuo Huang, Ivo Neefjes +1
In insulating lanthanides, unquenched orbital momentum and weak crystal-field (CF) splitting of the atomic multiplet at lanthanide ions result in a highly ranked (multipolar) e…
Ferromagnetic kinetic exchange interaction in magnetic insulators
Zhishuo Huang, Dan Liu, Akseli Mansikkamäki +3
The superexchange theory predicts dominant antiferromagnetic kinetic interaction when the orbitals accommodating magnetic electrons are covalently bonded through diamagnetic bridgi…
Dynamical Jahn-Teller effect in the first excited C
Zhishuo Huang, Dan Liu
The Jahn-Teller effect of C anions in the first electronically excited states was theoretically investigated. The orbital vibronic coupling parameters for the next…
First principles study of the vibronic coupling in positively charged C
Zhishuo Huang, Dan Liu
Vibronic coupling parameters for C were derived via DFT calculations with hybrid B3LYP and CAM-B3LYP functional, based on which the static Jahn-Teller effect were analyz…
Band gap engineering of PtSe2
Zhishuo Huang, Wenxu Zhang, Wanli Zhang
Besides its predicted promising high electron mobilities at room temperature, PtSe2 bandgap sensitively depends on the number of monolayers combined by van der Waals interaction ac…
Screening for Two dimensional MX semiconductors with possible high room temperature mobility
Zhishuo Huang, Wenxu Zhang, Wanli Zhang +1
We calculated the electron mobility of 14 two dimensional semiconductors with composition of MX, where M (= Mo, W, Sn, Hf, Zr and Pt) is the transition metal, and X is S, Se an…
Two dimensional semiconductors with possible high room temperature mobility
Wenxu Zhang, Zhishuo Huang, Wanli Zhang
We calculated the longitudinal acoustic phonon limited electron mobility of 14 two dimensional semiconductors with composition of MX, where M (= Mo, W, Sn, Hf, Zr and Pt) is th…