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First-principles calculations of the electronic structure, magnetism and structural stability of inverse-Heusler compounds with the chemical formula \textit{X$_2$YZ} are presented and discussed with a goal of identifying compounds of interest for spintronics. Compounds for which the number of electrons per atom for \textit{Y} exceed that for \textit{X} and for which \textit{X} is one of Sc, Ti, V, Cr, Mn, Fe, Co, Ni, or Cu; \textit{Y} is one of Ti, V, Cr, Mn, Fe, Co, Ni, Cu, or Zn; and \textit{Z} is one of Al, Ga, In, Si, Ge, Sn, P, As or Sb were considered. The formation energy per atom of each compound was calculated. By comparing our calculated formation energies to those calculated for phases in the Inorganic Crystal Structure Database (ICSD) of observed phases, we estimate that inverse-Heuslers with formation energies within 0.052 eV/atom of the calculated convex hull are reasonably likely to be synthesizable in equilibrium. The observed trends in the formation energy and relative structural stability as the \textit{X}, \textit{Y} and \textit{Z} elements vary are described. In addition to the Slater-Pauling gap after 12 states per formula unit in one of the spin channels, inverse-Heusler phases often have gaps after 9 states or 14 states. We describe the origin and occurrence of these gaps. We identify 14 inverse-Heusler semiconductors, 51 half-metals and 50 near half-metals with negative formation energy. In addition, our calculations predict 4 half-metals and 6 near half-metals to lie close to the respective convex hull of stable phases, and thus may be experimentally realized under suitable synthesis conditions, resulting in potential candidates for future spintronics applications.

We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni, $Z=$ Al, Ga, In, Si, Ge, Sn, P, As, Sb). We find that a "Slater-Pauling density of states" with a gap or pseudogap at three states per atom below the gap in at least one spin channel is a common feature in half-Heusler compounds. We find that the presence of such a gap at the Fermi energy in one or both spin channels contributes greatly to the stability of a half-Heusler compound. We calculate the formation energy of each compound and systematically investigate its stability against all other phases in the Open Quantum Materials Database (OQMD). We represent the thermodynamic phase stability of each compound as its distance from the convex hull of stable phases in the respective chemical space and show that the hull distance of a compound is a good measure of the likelihood of its experimental synthesis. We identify 26 18-electron semiconductors, 45 half-metals, and 34 near half-metals with negative formation energy, that follow the Slater-Pauling rule of three electrons per atom. Our calculations predict new thermodynamically stable semiconducting phases NiScAs, RhTiP, and RuVAs, which merit further experimental exploration. Further, two interesting zero-moment half-metals, CrMnAs and MnCrAs, are calculated to have negative formation energy. In addition, our calculations predict a number of new, hitherto unreported, semiconducting (e.g., CoVGe, FeVAs), half-metallic (e.g., RhVSb), near half-metallic (e.g., CoFeSb, CoVP) half-Heusler compounds to lie close to the respective convex hull of stable phases, and thus may be experimentally realized under suitable synthesis conditions, resulting in potential candidates for various spintronics applications., Comment: 27 pages, 19 figures

To optimize the design of STT-MRAM (spin-transfer torque magnetic random access memory), it is necessary to be able to predict switching (error) rates. For small elements, this can be done using a single-macrospin theory since the element will switch quasi-uniformly. Experimental results on switching rates suggest that elements large enough to be thermally stable switch by some mechanism with a lower energy barrier. It has been suggested that this mechanism is local nucleation, but we have also previously reported a global magnetostatic instability, which is consistent with the lower experimental energy barriers. In this paper, we try to determine which of these mechanisms is most important by visualizing the switching in a "U-NU" (uniform - nonuniform) phase diagram. We find that switching trajectories follow the horizontal U axis (i.e., quasi-uniform precession) until they reach a critical amplitude, at which the magnetostatic instability grows exponentially and a domain wall forms at the center, whose motion completes the switching. We have tried unsuccessfully to induce local nucleation (a domain wall at the edge). We conclude that the dominant switching mechanism is not edge nucleation, but the magnetostatic instability., Comment: Presented at the 2016 Joint MMM-Intermag Conference, January 11-15, 2016, San Diego, California. 4 pages

To make a useful STT-MRAM (spin-transfer torque magnetoresistive random-access memory) device, it is necessary to be able to calculate switching rates, which determine the error rates of the device. In a single-macrospin model, one can use a Fokker-Planck equation to obtain a low-current thermally activated rate $\propto \exp(-E_{eff}/k_B T)$. Here the effective energy barrier $E_{eff}$ scales with the single-macrospin energy barrier $KV$, where $K$ is the effective anisotropy energy density and $V$ the volume. A long-standing paradox in this field is that the actual energy barrier appears to be much smaller than this. It has been suggested that incoherent motions may lower the barrier, but this has proved difficult to quantify. In the present paper, we show that the coherent precession has a magnetostatic instability, which allows quantitative estimation of the energy barrier and may resolve the paradox.

Dipole-coupled nanomagnetic logic (NML), where nanomagnets with bistable magnetization states act as binary switches and information is transferred between them via dipole coupling and Bennett clocking, is a potential replacement for conventional transistor logic since magnets dissipate less energy than transistors when they switch in response to the clock. However, dipole-coupled NML is much more error-prone than transistor logic because thermal noise can easily disrupt magnetization dynamics. Here, we study a particularly energy-efficient version of dipole-coupled NML known as straintronic multiferroic logic (SML) where magnets are clocked/switched with electrically generated mechanical strain. By appropriately shaping the voltage pulse that generates strain, the error rate in SML can be reduced to tolerable limits. In this paper, we describe the error probabilities associated with various stress pulse shapes and discuss the trade-off between error rate and switching speed in SML.

The stress-induced switching behavior of a multiferroic nanomagnet, dipole coupled to a hard nanomagnet, is numerically studied by solving the stochastic Landau-Lifshitz-Gilbert (LLG) equation for a single domain macro-spin state. Different factors were found to affect the switching probability in the presence of thermal noise at room temperature: (i) dipole coupling strength, (ii) stress levels, and (iii) stress withdrawal rates (ramp rates). We report that the thermal broadening of the magnetization distribution causes large switching error rates. This could render nanomagnetic logic schemes that rely on dipole coupling to perform Boolean logic operations impractical whether they are clocked by stress or field or other means.

One of the biggest challenges the current STT-RAM industry faces is maintaining a high thermal stability while trying to switch within a given voltage pulse and energy cost. In this paper, we present a physics based analytical model that uses a modified Simmons' tunneling expression to capture the spin dependent tunneling in a magnetic tunnel junction(MTJ). Coupled with an analytical derivation of the critical switching current based on the Landau-Lifshitz-Gilbert equation, and the write error rate derived from a solution to the Fokker-Planck equation, this model provides us a quick estimate of the energydelay- reliability tradeoffs in perpendicular STTRAMs due to thermal fluctuations. In other words, the model provides a simple way to calculate the energy consumed during a write operation that ensures a certain error rate and delay time, while being numerically far less intensive than a full-fledged stochastic calculation. We calculate the worst case energy consumption during anti-parallel (AP) to parallel (P) and P to AP switchings and quantify how increasing the anisotropy field HK and lowering the saturation magnetization MS, can significantly reduce the energy consumption. A case study on how manufacturing variations of the MTJ cell can affect the energy consumption and delay is also reported., Comment: 6 pages, 9 figures

A common ploy to reduce the switching current and energy dissipation in spin-transfer-torque driven magnetization switching of shape-anisotropic single-domain nanomagnets is to employ magnets with low saturation magnetization $M_s$ and high shape-anisotropy. The high shape-anisotropy compensates for low $M_s$ to keep the static switching error rate constant. However, this ploy increases the switching delay, its variance in the presence of thermal noise, and the dynamic switching error rate. Using the stochastic Landau-Lifshitz-Gilbert equation with a random torque emulating thermal noise, we show that pumping some excess spin-polarized current into the nanomagnet during switching will keep the mean switching delay and its variance constant as we reduce $M_s$, while still reducing the energy dissipation significantly.