247 citations · 873 across the 14 of their papers we have counts for
14 papers
A Unified Understanding of Minimum Lattice Thermal Conductivity
Yi Xia, Dale Gaines, Jiangang He +4
We propose a first-principles model of minimum lattice thermal conductivity () based on a unified theoretical treatment of thermal transport in crystals and gl…
Exploring low lattice thermal conductivity materials using chemical bonding principles
Jiangang He, Yi Xia, Wenwen Lin +4
Semiconductors with very low lattice thermal conductivities are highly desired for applications relevant to thermal energy conversion and management, such as thermoelectrics and th…
Accelerated Discovery of a Large Family of Quaternary Chalcogenides with very Low Lattice Thermal Conductivity
Koushik Pal, Yi Xia, Jiahong Shen +4
The development of efficient thermal energy management devices such as thermoelectrics, barrier coatings, and thermal data-storage disks often relies on compounds that possess very…
Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO and NaOsO
Peitao Liu, Jiangang He, Bongjae Kim +4
Despite similar chemical compositions, LiOsO and NaOsO exhibit remarkably distinct structural, electronic, magnetic, and spectroscopic properties. At low temperature, LiOsO…
Coupled structural distortions, domains, and control of phase competition in polar SmBaMnO
Elizabeth A. Nowadnick, Jiangang He, Craig J. Fennie
Materials with coupled or competing order parameters display highly tunable ground states, where subtle perturbations reveal distinct electronic and magnetic phases. These phases g…
Thermoelectric Alchemy: Designing A Chemical Analog to PbTe with Intrinsic High Band Degeneracy and Low Lattice Thermal Conductivity
Jiangang He, Yi Xia, S. Shahab Naghavi +2
Improving the figure of merit of thermoelectric materials requires simultaneously a high power factor and low thermal conductivity. An effective approach for increasing the po…
PdSe Monolayer: A Promising Two Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor
S. Shahab Naghavi, Jiangang He, Yi Xia +1
A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalc…
Designing and discovering a new family of semiconducting quaternary Heusler compounds based on the 18-electron rule
Jiangang He, S. Shahab Naghavi, Vinay I. Hegde +2
Intermetallic compounds with sizable band gaps are attractive for their unusual properties but rare. Here, we present a new family of stable semiconducting quaternary Heusler compo…
Computational Investigation of Inverse-Heusler compounds for Spintronics Applications
Jianhua Ma, Jiangang He, Dipanjan Mazumdar +6
First-principles calculations of the electronic structure, magnetism and structural stability of inverse-Heusler compounds with the chemical formula \textit{XYZ} are presented…
Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
Jiangang He, Cesare Franchini
In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is bas…
Ultralow Thermal Conductivity in Full-Heusler Semiconductors
Jiangang He, Maximilian Amsler, Yi Xia +6
Semiconducting half- and, to a lesser extent, full-Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors.…
Structural determination and electronic properties of 4d perovskite SrPdO3
Jiangang He, Cesare Franchini
The structure and ground state electronic structure of the recently synthesized SrPdO perovskite [A. Galal {\em et al.}, J. Power Sources, {\bf 195}, 3806 (2010)] have been stu…
Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methods
T. Archer, C. D. Pemmaraju, S. Sanvito +8
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with…
Exceptionally strong magnetism in 4d perovskites RTcO3 (R=Ca,Sr,Ba)
C. Franchini, T. Archer, J. He +3
The evolution of the magnetic ordering temperature of the 4d3 perovskites RTcO3 (R=Ca,Sr,Ba) and its relation with its electronic and structural properties has been studied by mean…