376 citations · 3.8k across the 63 of their papers we have counts for
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Large anomalous Hall conductivity in Weyl ferrimagnet CsCoS predicted by density-functional calculations
Gang Bahadur Acharya, Manuel Richter, Klaus Koepernik +1
The identification of topological Weyl semimetals has recently gained considerable attention. Here, we report the results of density-functional theory calculations regarding the ma…
Symmetry Conserving Maximally Projected Wannier Functions
K. Koepernik, O. Janson, Yan Sun +1
To obtain a local description from highly accurate density functional theory codes that are based on modified plane wave bases, a transformation to a local orthonormal Wannier func…
Prediction of unconventional magnetism in doped FeSb2
I. I. Mazin, K. Koepernik, M. D. Johannes +2
It is commonly believed that in typical collinear antiferromagnets, with no net magnetization, the energy bands are spin-(Kramers-degenerate. The opposite case is usually associate…
Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response
Qiunan Xu, Yang Zhang, Klaus Koepernik +4
As the development of topological band theory, comprehensive databases about time reversal and crystalline symmetries protected nonmagnetic topological materials were developed via…
Spin-orbitronic materials with record spin-charge conversion from high-throughput ab initio calculations
Yang Zhang, Qiunan Xu, Klaus Koepernik +5
The spin Hall effect (SHE) is an important spintronics phenomenon, which allows transforming a charge current into a spin current and vice versa without the use of magnetic materia…
A Charge-Density-Wave Topological Semimetal
Wujun Shi, Benjamin J. Wieder, H. L. Meyerheim +14
Topological physics and strong electron-electron correlations in quantum materials are typically studied independently. However, there have been rapid recent developments in quantu…
Strong spin-Hall and Nernst effects in a p-band semimetal
Yang Zhang, Qiunan Xu, Klaus Koepernik +4
Since spin currents can be generated, detected, and manipulated via the spin Hall effect (SHE), the design of strong SHE materials has become a focus in the field of spintronics. B…
Prediction of a magnetic Weyl semimetal without spin-orbit coupling and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl
Wujun Shi, Lukas Muechler, Kaustuv Manna +6
We predict a magnetic Weyl semimetal in the inverse Heusler Ti2MnAl, a compensated ferrimagnet with a vanishing net magnetic moment and a Curie temperature of over 650 K. Despite t…
From colossal to zero: Controlling the Anomalous Hall Effect in Magnetic Heusler Compounds via Berry Curvature Design
Kaustuv Manna, Lukas Muechler, Ting-Hui Kao +12
Since the discovery of the anomalous Hall effect (AHE), the anomalous Hall conductivity (AHC) has been thought to be zero when there is no net magnetization. However, the recently…
Electronic Structure of the Dark Surface of the Weak Topological Insulator Bi14Rh3I9
Christian Pauly, Bertold Rasche, Klaus Koepernik +6
The compound Bi14Rh3I9 consists of ionic stacks of intermetallic [(Bi4Rh)3I]2+ and insulating [Bi2I8]2- layers and has been identified to be a weak topological insulator. Scanning…
Magnetovolume effect, macroscopic hysteresis and moment collapse in the paramagnetic state of cubic MnGe under pressure
N. Martin, I. Mirebeau, M. Deutsch +6
Itinerant magnets generally exhibit pressure induced transitions towards non magnetic states. Using synchrotron based X-ray diffraction and emission spectroscopy, the evolution of…
Correlation between topological band character and chemical bonding in a -based family of insulators
Bertold Rasche, Anna Isaeva, Michael Ruck +3
Recently the presence of topologically protected edge-states in BiRhI was confirmed by scanning tunnelling microscopy consolidating this compound as a weak 3D topolo…
Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory
Stephan Schönecker, Xiaoqing Li, Klaus Koepernik +3
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), includi…
Stacked topological insulator built from bismuth-based graphene sheet analogues
Bertold Rasche, Anna Isaeva, Michael Ruck +7
Commonly materials are classified as either electrical conductors or insulators. The theoretical discovery of topological insulators (TIs) in 2005 has fundamentally challenged this…
Theoretical investigation into the possibility of very large moments in Fe16N2
H. Sims, W. H. Butler, M. Richter +4
We examine the mystery of the disputed high-magnetization α"-Fe16N2 phase, employing the Heyd-Scuseria-Ernzerhof screened hybrid functional method, perturbative many-body correctio…
Nuclear magnetic resonance at up to 10.1 Giga-Pascal pressure detects an electronic topological transition in aluminum metal
Thomas Meissner, Swee K. Goh, Jürgen Haase +3
High-sensitivity Al nuclear magnetic resonance (NMR) measurements of aluminum metal under hydrostatic pressure of up to 10.1 GPa reveal an unexpected negative curvature in t…
Highly anisotropic magnetic states of Co dimers bound to graphene-vacancies
Hem C. Kandpal, Klaus Koepernik, Manuel Richter
The adsorption behavior and the magnetic states of cobalt atoms and dimers on single vacancies in a graphene sheet are investigated by means of relativistic density functional calc…
Electronic and Thermoelectric Properties of RuIn_{3-x}A_{x} (A = Sn, Zn)
Deepa Kasinathan, Maik Wagner, Klaus Koepernik +3
Recently, we reported [M. Wagner et al., J. Mater. Res. 26, 1886 (2011)] transport measurements on the semiconducting intermetallic system RuIn3 and its substitution derivatives Ru…
Symmetry preserving lattice collapse in tetragonal SrFe_(2-x)Ru_xAs_2 (x = 0, 0.2) -- a combined experimental and theoretical study
Deepa Kasinathan, Miriam Schmitt, Klaus Koepernik +8
In a joint experimental and theoretical study, we investigate the isostructural collapse from the ambient pressure tetragonal phase to a collapsed tetragonal phase for non-supercon…
The effect of chemical disorder on the magnetic anisotropy of strained Fe-Co films
Carsten Neise, Stephan Schönecker, Manuel Richter +2
Strained Fe-Co films have recently been demonstrated to exhibit a large magnetocrystalline anisotropy (MCA) and thus to be of potential interest as magnetic storage material. Here,…
Co dimers on hexagonal carbon rings proposed as subnanometer magnetic storage bits
Ruijuan Xiao, Daniel Fritsch, Michael D. Kuz'min +5
It is demonstrated by means of density functional and ab-initio quantum chemical calculations, that transition metal - carbon systems have the potential to enhance the presently ac…
Analysis of the electric field gradient in the perovskites SrTiO3 and BaTiO3: density functional and model calculations
K. Koch, R. O. Kuzian, K. Koepernik +2
We analyze recent measurements [R. Blinc, V. V. Laguta, B. Zalar, M. Itoh and H. Krakauer, J. Phys. : Cond. Mat., v.20, 085204 (2008)] of the electric field gradient on the oxygen…
Jahn-Teller like origin of the tetragonal distortion in disordered Fe-Pd magnetic shape memory alloys
Ingo Opahle, Klaus Koepernik, Ulrike Nitzsche +1
The electronic structure and magnetic properties of disordered FePd alloys are investigated in the framework of density functional theory using the…
The challenge of unravelling magnetic properties in LaFeAsO
I. I. Mazin, M. D. Johannes, L. Boeri +2
First principles calculations of magnetic and, to a lesser extent, electronic properties of the novel LaFeAsO-based superconductors show substantial apparent controversy, as oppose…