arXiv subjects

I. Mertig

Publications and source records attributed to I. Mertig.

At least 19 recordsLinked to original sources

arXiv2025

Systematic cRPA study of two-dimensional MA$_2$Z$_4$ materials: From unconventional screening to correlation-driven instabilities

Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60 MA$_2$Z$_4$ monolayers, encompassing semiconducting, metallic, cold-metallic, magnetic, and topological phases. Using the constrained random phase approximation (cRPA), we compute material-specific effective Coulomb interaction parameters $U$, $U'$, and $J$, including their spatial dependence across distinct correlated subspaces defined by local coordination and crystal symmetry. In semiconducting compounds, long-range nonlocal interactions persist, revealing unconventional screening and suggesting strong excitonic effects beyond simple dielectric models. In cold-metallic systems, sizable long-range Coulomb interactions remain despite the presence of free carriers, highlighting their atypical metallic screening. Among 33-valence-electron compounds, we find $U_{\mathrm{eff}} > W$ in the $\beta_2$ phase, indicating proximity to charge-density-wave or Mott instabilities. Several V- and Nb-based systems exhibit intermediate-to-strong correlation strength, with $U/W > 1 $ in multiple cases. Using cRPA-derived Stoner parameters, we identify magnetic instabilities in various V-, Nb-, Cr-, and Mn-based compounds. Finally, selected cold-metallic systems display plasmon dispersions that deviate from the conventional $\sqrt{q}$ behavior, revealing nearly non-dispersive low-energy modes. These results position MA$_2$Z$_4$ monolayers as a versatile platform for investigating correlation-driven instabilities and emergent collective behavior in two dimensions.

cond-mat.str-el↗

arXiv2025

Itinerant versus localized magnetism in spin gapped metallic half-Heusler compounds: Stoner criterion and magnetic interactions

Spin gapped metals have recently emerged as promising candidates for spintronic and nanoelectronic applications, enabling functionalities such as sub-60mV/dec switching, negative differential resistance, and non-local spin-valve effects in field-effect transistors. Realizing these functionalities, however, requires a deeper understanding of their magnetic behavior, which is governed by a subtle interplay between localized and itinerant magnetism. This interplay is particularly complex in spin gapped metallic half-Heusler compounds, whose magnetic properties remain largely unexplored despite previous studies of their electronic structure. In this work, we systematically investigate the magnetic behavior of spin gapped metallic half-Heusler compounds XYZ (X = Fe, Co, Ni, Rh, Ir, Pd, Pt; Y = Ti, V, Zr, Hf, Nb, Ta; Z = In, Sn, Sb), revealing clear trends. Co- and Ni-based compounds predominantly exhibit itinerant magnetism, whereas Ti-, V-, and Fe-based systems may host localized moments, itinerant moments, or a coexistence of both. To uncover the origin of magnetism, we apply the Stoner model, with the Stoner parameter I estimated from Coulomb interaction parameters (Hubbard U and Hund's exchange J) computed using the constrained random phase approximation (cRPA). Our analysis shows that compounds not satisfying the Stoner criterion tend to remain non-magnetic. On the contrary compounds, which satisfy the Stoner criterion, generally exhibit magnetic ordering highlighting the crucial role of electronic correlations and band structure effects in the emergence of magnetism. For compounds with magnetic ground states, we compute Heisenberg exchange parameters, estimate Curie temperatures (T_C), and analyze spin-wave properties, including magnon dispersions and stiffness constants.

cond-mat.mtrl-sci↗

arXiv2025

Correlation effects in two-dimensional MX_2 and MA_2Z_4 (M= Nb, Ta; X= S, Se, Te; A=Si, Ge; Z=N, P) cold metals: Implications for device applications

Cold metals, characterized by their distinctive band structures, hold promise for innovative electronic devices such as tunnel diodes with negative differential resistance (NDR) effect and field-effect transistors (FETs) with sub-60 mV/dec subthreshold swing (SS). In this study, we employ the GW approximation and HSE06 hybrid functional to investigate the correlation effects on the electronic band structure of two-dimensional (2D) cold metallic materials, specifically focusing on MX_2 and MA_2Z_4 (M=Nb, Ta; X=S, Se, Te; A=Si, Ge; Z= N, P) compounds in 1H structure. These materials exhibit a unique band structure with an isolated metallic band around the Fermi energy, denoted as W_m, as well as two energy gaps: the internal gap E^I_g below the Fermi level and the external gap E^E_g above the Fermi level. These three electronic structure parameters play a decisive role in determining the current-voltage (I-V) characteristics of tunnel diodes, the nature of the NDR effect, and the transfer characteristics and SS value of FETs. Our calculations reveal that both GW and HSE06 methods yield consistent electronic structure properties for all studied compounds. We observed a consistent increase in both internal and external band gaps, as well as metallic bandwidths, across all pn-type cold metal systems. Notably, the internal band gap E^I_g exhibits the most substantial enhancement, highlighting the sensitivity of these materials to correlation effects. In contrast, the changes in the metallic bandwidth W_m and external band gap E^E_g are relatively modest. These findings offer valuable insights for designing and optimizing cold metal-based devices. Materials like NbSi_2N_4, NbGe_2N_4, and TaSi_2N_4 show particular promise for high-performance NDR tunnel diodes and sub-60 mV/dec SS FETs.

cond-mat.mtrl-sci↗

arXiv2024

Spin gapped metals: A novel class of materials for multifunctional spintronic devices

Gapped metals, a recently proposed class of materials, possess a band gap slightly above or below the Fermi level, behaving as intrinsic p- or n-type semiconductors without requiring external doping. Inspired by this concept, we propose a novel material class: "spin gapped metals". These materials exhibit intrinsic p- or n-type character independently for each spin channel, similar to dilute magnetic semiconductors but without the need for transition metal doping. A key advantage of spin gapped metals lies in the absence of band tails that exist within the band gap of conventional p- and n-type semiconductors. Band tails degrade the performance of devices like tunnel field-effect transistors (causing high subthreshold slopes) and negative differential resistance tunnel diodes (resulting in low peak-to-valley current ratios). Here, we demonstrate the viability of spin gapped metals using first-principles electronic band structure calculations on half-Heusler compounds. Our analysis reveals compounds displaying both gapped metal and spin gapped metal behavior, paving the way for next-generation multifunctional devices in spintronics and nanoelectronics.

cond-mat.mtrl-sci↗

arXiv2024

Emerging two-dimensional conductivity at Mott-band insulator interface

Intriguingly conducting perovskite interfaces between ordinary band insulators are widely explored, whereas similar interfaces with Mott insulators are still not quite understood. Here we address the (001), (110), and (111) interfaces between the LaTiO$_{3}$ Mott- and large band gap KTaO$_{3}$ insulators. Based on first-principles calculations, we reveal a mechanism of interfacial conductivity, which is distinct from a formerly studied one applicable to interfaces between polar wide band insulators. Here the key factor causing conductivity is the matching of oxygen octahedra tilting in KTaO$_{3}$ and LaTiO$_{3}$ which, due to a small gap in the LaTiO$_{3}$ results in its sensitivity to the crystal structure, yields metalization of its overlayer and following charge transfer from Ti to Ta. Our findings, also applicable to other Mott insulators interfaces, shed light on the emergence of conductivity observed in LaTiO$_{3}$/KTaO$_{3}$~(110) where the ''polar`` arguments are not applicable and on the emergence of superconductivity in these structures.

cond-mat.mtrl-sci↗

arXiv2023

Computational design of NDR tunnel diodes with high peak-to-valley current ratio based on two-dimensional cold metals: The case of NbSi$_2$N$_4$/HfSi$_2$N$_4$/NbSi$_2$N$_4$ lateral heterojunction diode

Cold metals have recently gained attention as a promising platform for innovative devices, such as tunnel diodes with negative differential resistance (NDR) and field-effect transistors with subthreshold swings below the thermionic limit. Recently discovered two-dimensional (2D) MA$_2$Z$_4$ (M = Ti, Zr, Hf, Nb, Ta; A = Si, Ge; Z = N, P) compounds exhibit both cold metallic and semiconducting behavior. In this work, we present a computational study of lateral heterojunction tunnel diodes based on 2D NbSi$_2$N$_4$ and HfSi$_2$N$_4$ compounds. Employing density functional theory combined with a nonequilibrium Green function method, we investigate the current-voltage ($I$-$V$) characteristics of lateral tunnel diodes with varying barrier thicknesses in both zigzag and armchair orientations. We find that tunnel diodes in the zigzag orientation exhibit significantly higher peak current densities, while those in the armchair orientation display larger peak-to-valley current ratios (PVCRs) compared to the zigzag orientation. Our findings suggest that MA$_2$Z$_4$ materials are promising candidates for realizing NDR tunnel diodes with high PVCR values, which could have potential applications in memory, logic circuits, and other electronic devices.

cond-mat.mtrl-sci↗

arXiv2022

Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds

Mn-based full Heusler compounds possess well-defined local atomic Mn moments, and thus the correlation effects between localized d electrons are expected to play an important role in determining the electronic and magnetic properties of these materials. Employing ab-initio calculations in conjunction with the constrained random-phase approximation (cRPA) method, we calculate the strength of the effective on-site Coulomb interaction parameters (Hubbard U and Hund exchange J) in the case of X2MnZ full Heusler compounds with X being one of Ni, Pd or Cu, and Z being one of In, Sn, Sb or Te. We show that the Z element (or sp element) in Heusler compounds significantly reduces the strength of the Hubbard U parameter for Mn 3d electrons compared to the elementary bulk Mn. On the contrary, the effect of the sp-atom on the strength of the U parameter of Ni, Cu or Pd valence d electrons is not so substantial with respect to the elementary bulk values. The U values for all transition metal atoms decrease with increasing sp electron number in the In-Sn-Sb-Te sequence. Our cRPA calculations reveal that despite their well-defined local magnetic moments, the Mn-based full Heusler alloys fall into the category of the weakly correlated materials.

cond-mat.mtrl-sci↗

arXiv2022

$Ab$ $Initio$ Study of Magnetic Tunnel Junctions Based on Half-Metallic and Spin-Gapless Semiconducting Heusler Compounds: Reconfigurable Diode and Inverse Tunnel-Magnetoresistance Effect

Magnetic tunnel junctions (MTJs) have attracted strong research interest within the last decades due to their potential use as nonvolatile memory such as MRAM as well as for magnetic logic applications. Half-metallic magnets (HMMs) have been suggested as ideal electrode materials for MTJs to achieve an extremely large tunnel-magnetoresistance (TMR) effect. Despite their high TMR ratios, MTJs based on HMMs do not exhibit current rectification, i.e., a diode effect, which was achieved in a magnetic tunnel junction concept based on HMMs and type-II spin-gapless semiconductors (SGSs). The proposed concept has recently been experimentally demonstrated using Heusler compounds. In the present work, we investigate from first-principles MTJs based on type-II SGS and HMM quaternary Heusler compounds FeVTaAl, FeVTiSi, MnVTiAl, and CoVTiSb. Our $ab$ $initio$ quantum transport calculations based on a nonequilibrium Green's function method have demonstrated that the MTJs under consideration exhibit current rectification with relatively high on:off ratios. We show that, in contrast to conventional semiconductor diodes, the rectification bias voltage window (or breakdown voltage) of the MTJs is limited by the spin gap of the HMM and SGS Heusler compounds. A unique feature of the present MTJs is that the diode effect can be configured dynamically, i.e., depending on the relative orientation of the magnetization of the electrodes, the MTJ allows the electrical current to pass either in one or the other direction, which leads to an inverse TMR effect. The combination of nonvolatility, reconfigurable diode functionality, tunable rectification voltage window, and high Curie temperature of the electrode materials makes the proposed MTJs very promising for room-temperature spintronic applications and opens ways to magnetic memory and logic concepts as well as logic-in-memory computing.

cond-mat.mtrl-sci↗

arXiv2022

Magnon-Polaron Driven Thermal Hall Effect in a Heisenberg-Kitaev Antiferromagnet

The thermal Hall effect, defined as a heat current response transversal to an applied temperature gradient, is a central experimental probe of exotic electrically insulating phases of matter. A key question is how the interplay between magnetic and structural degrees of freedom gives rise to a nonzero thermal Hall conductivity (THC). Here, we present evidence for an intrinsic thermal Hall effect in the Heisenberg-Kitaev antiferromagnet and spin-liquid candidate Na$_2$Co$_2$TeO$_6$ brought about by the quantum-geometric Berry curvature of so-called magnon polarons, resulting from magnon-phonon hybridization. At low temperatures, our field- and temperature-dependent measurements show a negative THC for magnetic fields below 10 T and a sign change to positive THC above. Theoretically, the sign and the order of magnitude of the THC cannot be solely explained with magnetic excitations. We demonstrate that, by incorporating spin-lattice coupling into our theoretical calculations, the Berry curvature of magnon polarons counteracts the purely magnonic contribution, reverses the overall sign of the THC, and increases its magnitude, which significantly improves agreement with experimental data. Our work highlights the crucial role of spin-lattice coupling in the thermal Hall effect.

cond-mat.str-el↗

arXiv2021

Atomic scale spectral control of thermal transport in phononic crystal superlattices

We present experimental and theoretical investigations of phonon thermal transport in (LaMnO$_3$)$_m$/(SrMnO$_3$)$_n$ superlattices (LMO/SMO SLs) with the thickness of individual layers $m,n = 3 - 10\;$ u.c. and the thickness ratio $m/n = 1, 2$. Optical transient thermal reflectivity measurements reveal a pronounced difference in the thermal conductivity between SLs with $m/n = 1$, and SLs with $m/n = 2$. State-of-the art electron microscopy techniques and ab-initio density functional calculations enables us to assign the origin of this difference to the absence ($m/n = 1$) or presence ($m/n = 2$) of spatially periodic, static oxygen octahedral rotation (OOR) inside the LMO layers. The experimental data analysis shows that the effective thermal conductance of the LMO/SMO interfaces strongly changes from $0.3$ GW/m$^2$K for $m/n = 2$ SLs with OOR to a surprisingly large value of $1.8$ GW/m$^2$K for $m/n = 1$ SLs without OOR. An instructive lattice dynamical model rationalizes our experimental findings as a result of coherent phonon transmission for $m/n = 1$ versus coherent phonon blocking in SLs with $m/n = 2$. We briefly discuss the possibilities to exploit these results for atomic-scale engineering of a crystalline phonon insulator. The thermal resistivity of this proposal for a thermal metamaterial surpasses the amorphous limit, although phonons still propagate coherently.

cond-mat.mtrl-sci↗

arXiv2021

Colossal topological Hall effect at the transition between isolated and lattice-phase interfacial skyrmions

The topological Hall effect is used extensively to study chiral spin textures in various materials. However, the factors controlling its magnitude in technologically-relevant thin films remain uncertain. Using variable temperature magnetotransport and real-space magnetic imaging in a series of Ir/Fe/Co/Pt heterostructures, here we report that the chiral spin fluctuations at the phase boundary between isolated skyrmions and a disordered skyrmion lattice result in a power-law enhancement of the topological Hall resistivity by up to three orders of magnitude. Our work reveals the dominant role of skyrmion stability and configuration in determining the magnitude of the topological Hall effect.

cond-mat.mes-hall↗

arXiv2021

Strength of effective Coulomb interaction in two-dimensional transition-metal Halides MX$_2$ and MX$_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I)

We calculate the strength of the effective onsite Coulomb interaction (Hubbard $U$) in two-dimensional (2D) transition-metal (TM) dihalides MX$_2$ and trihalides MX$_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I) from first principles using the constrained random-phase approximation. The correlated subspaces are formed from $t_{2g}$ or $e_g$ bands at the Fermi energy. Elimination of the efficient screening taking place in these narrow bands gives rise to sizable interaction parameters U between the localized $t_{2g}$ ($e_g$) electrons. Due to this large Coulomb interaction, we find $U/W >1$ (with the band width $W$) in most TM halides, making them strongly correlated materials. Among the metallic TM halides in paramagnetic state, the correlation strength $U/W$ reaches a maximum in NiX$_2$ and CrX$_3$ with values much larger than the corresponding values in elementary TMs and other TM compounds. Based on the Stoner model and the calculated $U$ and $J$ values, we discuss the tendency of the electron spins to order ferromagnetically.

cond-mat.str-el↗

arXiv2021

First principles design of Ohmic spin diodes based on quaternary Heusler compounds

The Ohmic spin diode (OSD) is a recent concept in spintronics, which is based on half-metallic magnets (HMMs) and spin-gapless semiconductors (SGSs). Quaternary Heusler compounds offer a unique platform to realize the OSD for room temperature applications as these materials possess very high Curie temperatures as well as half-metallic and spin-gapless semiconducting behavior within the same family. Using state-of-the-art first-principles calculations combined with the non-equilibrium Green's function method we design four different OSDs based on half-metallic and spin-gapless semiconducting quaternary Heusler compounds. All four OSDs exhibit linear current-voltage ($I-V$) characteristics with zero threshold voltage $V_T$. We show that these OSDs possess a small leakage current, which stems from the overlap of the conduction and valence band edges of opposite spin channels around the Fermi level in the SGS electrodes. The obtained on/off current ratios vary between $30$ and $10^5$. Our results can pave the way for the experimental fabrication of the OSDs within the family of ordered quaternary Heusler compounds.

cond-mat.mtrl-sci↗

arXiv2020

Half-Metal Spin-Gapless Semiconductor Junctions as a Route to the Ideal Diode

The ideal diode is a theoretical concept that completely conducts the electric current under forward bias without any loss and that behaves like a perfect insulator under reverse bias. However, real diodes have a junction barrier that electrons have to overcome and thus they have a threshold voltage $V_T$, which must be supplied to the diode to turn it on. This threshold voltage gives rise to power dissipation in the form of heat and hence is an undesirable feature. In this work, based on half-metallic magnets and spin-gapless semiconductors we propose a diode concept that does not have a junction barrier and the operation principle of which relies on the spin-dependent transport properties of the HMM and SGS materials. We show that the HMM and SGS materials form an Ohmic contact under any finite forward bias, while for a reverse bias the current is blocked due to spin-dependent filtering of the electrons. Thus, the HMM-SGS junctions act as a diode with zero threshold voltage $V_T$, and linear $I-V$ characteristics as well as an infinite on:off ratio at zero temperature. However, at finite temperatures, non-spin-flip thermally excited high-energy electrons as well as low-energy spin-flip excitations can give rise to a leakage current and thus reduce the on:off ratio under a reverse bias. Furthermore, a zero threshold voltage allows one to detect extremely weak signals and due to the Ohmic HMM-SGS contact, the proposed diode has a much higher current drive capability and low resistance, which is advantageous compared to conventional semiconductor diodes. We employ the NEGF method combined with DFT to demonstrate the linear $I-V$ characteristics of the proposed diode based on two-dimensional half-metallic Fe/MoS$_2$ and spin-gapless semiconducting VS$_2$ planar heterojunctions.

cond-mat.mtrl-sci↗

arXiv2020

Determining the Rashba parameter from the bilinear magnetoresistance response in a two-dimensional electron gas

Two-dimensional (2D) Rashba systems have been intensively studied in the last decade due to their unconventional physics, tunability capabilities, and potential for spin-charge interconversion when compared to conventional heavy metals. With the advent of a new generation of spin-based logic and memory devices, the search for Rashba systems with more robust and larger conversion efficiencies is expanding. Conventionally, demanding techniques such as angle- and spin-resolved photoemission spectroscopy are required to determine the Rashba parameter $α_{R}$ that characterizes these systems. Here, we introduce a simple method that allows a quantitative extraction of $α_{R}$, through the analysis of the bilinear response of angle-dependent magnetotransport experiments. This method is based on the modulation of the Rashba-split bands under a rotating in-plane magnetic field. We show that our method is able to correctly yield the value of $α_{R}$ for a wide range of Fermi energies in the 2D electron gas at the LaAlO$_{3}$/SrTiO$_{3}$ interface. By applying a gate voltage, we observe a maximum $α_{R}$ in the region of the band structure where interband effects maximize the Rashba effect, consistently with theoretical predictions.

cond-mat.mes-hall↗

arXiv2020

Perovskite-type cobalt oxide at the multiferroic Co/Pb Zr$_{0.2}$Ti$_{0.8}$O$_{3}$ interface

Magnetic Tunnel Junctions whose basic element consists of two ferromagnetic electrodes separated by an insulating non-magnetic barrier have become intensely studied and used in non-volatile spintronic devices. Since ballistic tunnel of spin-polarized electrons sensitively depends on the chemical composition and the atomic geometry of the lead/barrier interfaces their proper design is a key issue for achieving the required functionality of the devices such as e.g. a high tunnel magneto resistance. An important leap in the development of novel spintronic devices is to replace the insulating barrier by a ferroelectric which adds new additional functionality induced by the polarization direction in the barrier giving rise to the tunnel electro resistance (TER). The multiferroic tunnel junction Co/PbZr$_{0.2}$Ti$_{0.8}$O$_{3}$/La$_{2/3}$Sr$_{1/3}$MnO$_3$ (Co/PZT/LSMO) represents an archetype system for which - despite intense studies - no consensus exists for the interface geometry and their effect on transport properties. Here we provide the first analysis of the Co/PZT interface at the atomic scale using complementary techniques, namely x-ray diffraction and extended x-ray absorption fine structure in combination with x-ray magnetic circular dichroism and ab-initio calculations. The Co/PZT interface consists of one perovskite-type cobalt oxide unit cell [CoO$_{2}$/CoO/Ti(Zr)O$_{2}$] on which a locally ordered cobalt film grows. Magnetic moments (m) of cobalt lie in the range between m=2.3 and m=2.7$μ_{B}$, while for the interfacial titanium atoms they are small (m=+0.005 $μ_{B}$) and parallel to cobalt which is attributed to the presence of the cobalt-oxide interface layers. These insights into the atomistic relation between interface and magnetic properties is expected to pave the way for future high TER devices.

cond-mat.mtrl-sci↗

arXiv2020

Ab initio design of quaternary Heusler compounds for reconfigurable magnetic tunnel diodes and transistors

Reconfigurable magnetic tunnel diodes and transistors are a new concept in spintronics. The realization of such a device requires the use of materials with unique spin-dependent electronic properties such as half-metallic magnets (HMMs) and spin-gapless semiconductors (SGSs). Quaternary Heusler compounds offer a unique platform to design within the same family of compounds HMMs and SGSs with similar lattice constants to make coherent growth of the consecutive spacers of the device possible. Employing state-of-the-art first-principles calculations, we scan the quaternary Heusler compounds and identify suitable candidates for these spintronic devices combining the desirable properties: (i) HMMs with sizable energy gap or SGSs with spin gaps both below and above the Fermi level, (ii) high Curie temperature, (iii) convex hull energy distance less than 0.20 eV, and (iv) negative formation energies. Our results pave the way for the experimental realization of the proposed magnetic tunnel diodes and transistors.

cond-mat.mtrl-sci↗

arXiv2020

The optical tweezer of ferroelectric skyrmions

Strong magneto-electric coupling in two-dimensional helical materials leads to a peculiar type of topologically protected solutions -- skyrmions. Coupling between the net ferroelectric polarization and magnetization allows control of the magnetic texture with an external electric field. In this work we propose the model of optical tweezer -- a particular configuration of an external electric field and Gaussian laser beam that can trap or release the skyrmions in a highly controlled manner. Functionality of such a tweezer is visualized by micromagnetic simulations and model analysis.

cond-mat.mtrl-sci↗