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Mn(PtPd)P: Isovalent Tuning of Mn Sublattice Magnetic Order
Tyler J. Slade, Ranuri S. Dissanayaka Mudiyanselage, Nao Furukawa +12
We report the growth and characterization of MnPdP, a ferromagnet with T 295 K, and conduct a substitutional study with its antiferromagnetic analogue MnPtP.…
Theory-guided investigation on magnetic evolution of MnPtPdP and discovery of anti-CeCoIn-type ferromagnetic MnPdP
Ranuri S. Dissanayaka Mudiyanselage, Chang-Jong Kang, Kaya Wei +5
We report the magnetic changes from canted antiferromagnetic to ferromagnetic orderings in anti-115-type MnPtPdP ( = 1, 2, 2.5, 3, 4, and 5) and the discovery of a n…
Vacancy defect control of colossal thermopower in FeSb2
Qianheng Du, Lijun Wu, Huibo Cao +9
Iron diantimonide is a material with the highest known thermoelectric power. By combining scanning transmission electron microscope study with electronic transport neutron, X-ray s…
Material design of indium based compounds: possible candidates for charge, valence, and bond disproportionation and superconductivity
Chang-Jong Kang, Gabriel Kotliar
We design and investigate the physical properties of new indium compounds AInX (A = alkali metals, X = F or Cl). We find nine new In based materials in their ground state and…
Study for material analogs of FeSb: material design for thermoelectric materials
Chang-Jong Kang, Gabriel Kotliar
Using the \emph{ab initio} evolutionary algorithm (implemented in USPEX) and electronic structure calculations we investigate the properties of a new thermoelectric material FeSbAs…
Combined computational and experimental investigation of the La-Cu-S-O quaternary system
Hua He, Chuck-Hou Yee, Daniel E. McNally +11
The lack of a mechanistic framework for chemical reactions forming inorganic extended solids presents a challenge to accelerated materials discovery. We demonstrate here a combined…
Two-dimensional Massless Dirac Fermions in Antiferromagnetic AFe2As2 (A = Ba, Sr)
Zhi-Guo Chen, Luyang Wang, Yu Song +7
We report infrared studies of AFeAs (A = Ba, Sr), two representative parent compounds of iron-arsenide superconductors, at magnetic fields (B) up to 17.5 T. Optical tra…
Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals
Andrey L. Kutepov, Viktor S. Oudovenko, Gabriel Kotliar
We present a code implementing the linearized self-consistent quasiparticle GW method (scQPGW) in the LAPW basis. Our approach is based on the linearization of the self-energy arou…
Guided design of copper oxysulfide superconductors
Chuck-Hou Yee, Turan Birol, Gabriel Kotliar
We describe a framework for designing novel materials, combining modern first-principles electronic structure tools, materials databases, and evolutionary algorithms capable of exp…
Electric polarization of SrBaMnO: a multiferroic Mott insulator
R. Nourafkan, G. Kotliar, A. -M. S. Tremblay
Ab initio calculations of the electric polarization of correlation-driven insulating materials, namely Mott insulators, have not been possible so far. Using a combination of densit…
Thermopower of correlated semiconductors : application to FeAs2 and FeSb2
Jan M. Tomczak, K. Haule, T. Miyake +2
We investigate the effect of electronic correlations onto the thermoelectricity of semi-conductors and insulators. Appealing to model considerations, we study various many-body ren…
X-ray absorption branching ratio in actinides: LDA+DMFT approach
J. H. Shim, K. Haule, G. Kotliar
To investigate the x-ray absorption (XAS) branching ratio from the core 4d to valence 5f states, we set up a theoretical framework by using a combination of density functional theo…
Combining the Hybrid Functional Method with Dynamical Mean-Field Theory
D. Jacob, K. Haule, G. Kotliar
We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example o…
Correlation Effects on Magnetic Anisotropy in Fe and Ni
I. Yang, S. Y. Savrasov, G. Kotliar
We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic…